examples - thermo-calc · thermo-calc / d i c t r a only for use at thermo-calc software local...

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DICTRA

Examples

Thermo-Calc Software AB

http://www.thermocalc.se

DICTRA Examples Guide

One-phase problems

Example a1

Homogenisation of a binary Fe-Ni alloy

●●● ● ●

1E-4

10% Ni

50% Ni

FCC

T = 1400 K

(Initially we assume a linear concentration profile)

Thermo-Calc / D I C T R A Only for use at Thermo-Calc Software Local contact pumbaa.thermocalc.se

SYS:SYS:SYS:SYS:SYS:SYS: @@ exa1_setup.DCMSYS:SYS: @@------------------------------------------------------------------SYS: @@ SIMPLE HOMOGENIZATION OF A BINARY FE-NI ALLOY. WE ASSUME THAT WESYS: @@ INITIALLY HAVE A LINEAR NI-CONCENTRATION PROFILE.SYS: @@------------------------------------------------------------------SYS:SYS: @@SYS: @@ WE START BY GOING TO THE DATABASE MODULE.SYS: @@SYS: goto_moduleMODULE NAME: data THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ LET US USE THE TCFE DATABASE FOR THERMODYNAMIC DATATDB_TCFE7: @@TDB_TCFE7: switch_database Use one of these databases

TCFE7 = TCS Steels/Fe-Alloys Database v7.0 TCFE6 = TCS Steels/Fe-Alloys Database v6.2 TCFE5 = TCS Steels/Fe-Alloys Database v5.0 TCFE4 = TCS Steels/Fe-Alloys Database v4.1 TCFE3 = TCS Steels/Fe-Alloys Database v3.1 TCFE2 = TCS Steels/Fe-Alloys Database v2.1 TCFE1 = TCS Steels/Fe-Alloys Database v1.0 TCNI6 = TCS Ni-Alloys Database v6.0 TCNI5 = TCS Ni-Alloys Database v5.1 TCNI4 = TCS Ni-Alloys Database v4.0 TCNI1 = TCS Ni-Alloys Database v1.3 TCAL2 = TCS Al-Alloys Database v2.1 TCAL1 = TCS Al-Alloys Database v1.2 TCMG2 = TCS Mg-Alloys Database v2.0 TCMG1 = TCS Mg-Alloys Database v1.1 SSOL5 = SGTE Alloy Solutions Database v5.0 SSOL4 = SGTE Alloy Solutions Database v4.9f SSOL2 = SGTE Alloy Solutions Database v2.1 SSUB5 = SGTE Substances Database v5.1 SSUB4 = SGTE Substances Database v4.1 SSUB3 = SGTE Substances Database v3.3 SSUB2 = SGTE Substances Database v2.2 SNOB3 = SGTE Nobel Metal Alloys Database v3.1 SNOB1 = SGTE Nobel Metal Alloys Database v1.2 STBC2 = SGTE Thermal Barrier Coating TDB v2.2 STBC1 = SGTE Thermal Barrier Coating TDB v1.1 SALT1 = SGTE Molten Salts Database v1.2 SNUX6 = SGTE In-Vessel Nuclear Oxide TDB v6.2 SEMC2 = TC Semi-Conductors Database v2.1 SLAG3 = TCS Fe-containing Slag Database v3.2 SLAG2 = TCS Fe-containing Slag Database v2.2 SLAG1 = TCS Fe-containing Slag Database v1.2 TCOX5 = TCS Metal Oxide Solutions Database v5.1 TCOX4 = TCS Metal Oxide Solutions Database v4.1 ION3 = TCS Ionic Solutions Database v3.0 ION2 = TCS Ionic Solutions Database v2.6 ION1 = TCS Ionic Solutions Database v1.5 NOX2 = NPL Oxide Solutions Database v2.1 NSLD2 = NPL Solder Alloys Database v2.3 TCSLD1 = TCS Solder Alloys Database v1.1 TCMP2 = TCS Materials Processing Database v2.5

TCES1 = TCS Combustion/Sintering Database v1.1 TCSC1 = TCS Super Conductor Database v1.0 TCFC1 = TCS SOFC Database v1.0 TCNF2 = TCS Nuclear Fuels Database v2.1b NUMT2 = TCS Nuclear Materials Database v2.1 NUOX4 = TCS Nuclear Oxides Database v4.2 NUTO1 = TCS U-Zr-Si Ternary Oxides TDB v1.1 NUTA1 = TCS Ag-Cd-In Ternary Alloys TDB v1.1 NUCL10 = ThermoData NUCLEA Alloys-oxides TDB v10.2 MEPH11 = ThermoData MEPHISTA Nuclear Fuels TDB v11 TTNI8 = TT Ni-Alloys Database v8.3 TTNI7 = TT Ni-Alloys Database v7.4 TTNI6 = TT Ni-Alloys Database v6.3 TTNI5 = TT Ni-Alloys Database v5.2 TTNF5 = TT NiFe-Alloys Database v5.0 TTTI3 = TT Ti-Alloys Database v3.1 TTTI2 = TT Ti-Alloys Database v2.1 TTTIAL = TT TiAl-Alloys Database v1.1 TTAL8 = TT Al-Alloys Database v8.1 TTAL7 = TT Al-Alloys Database v7.1 TTAL6 = TT Al-Alloys Database v6.1 TTAL5 = TT Al-Alloys Database v5.1 TTAL4 = TT Al-Alloys Database v4.1 TTAL3 = TT Al-Alloys Database v3.1 TTMG5 = TT Mg-Alloys Database v5.1 TTMG4 = TT Mg-Alloys Database v4.2 TTMG3 = TT Mg-Alloys Database v3.1 TTMG2 = TT Mg-Alloys Database v2.1 TTZR1 = TT Zr-Alloys Database v1.1 TCAQ2 = TCS Aqueous Solution Database v2.7 AQS2 = TGG Aqueous Solution Database v2.5 GCE2 = TGG Geochemical/Environmental TDB v2.3 CCC1 = CCT Cemented Carbides Database v1.0 PURE5 = SGTE Unary (Pure Elements) TDB v5.1 PSUB = TCS Public Pure Substances TDB v1.2 PBIN = TCS Public Binary Alloys TDB v1.2 PTERN = TCS Public Ternary Alloys TDB v1.3 PKP = Kaufman Binary Alloys TDB v1.1 PCHAT = Chatenay-Malabry Binary Alloys TDB v1.1 PG35 = G35 Binary Semi-Conductors TDB v1.2 PION = TCS Public Ionic Solutions TDB v1.1 PAQ2 = TCS Public Aqueous Soln (SIT) TDB v2.4 PAQS2 = TCS Public Aqueous Soln (HKF) TDB v2.4 PGEO = Saxena Pure Minerals Database v1.2 MOB2 = TCS Alloys Mobility Database v2.4 MOB1 = TCS Alloys Mobility Database v1.3 MOBFE1 = TCS Steels/Fe-Alloys Mobility Database v1.0 MOBFE2 = TCS Steels/Fe-Alloys Mobility Database v2.0 MOBNI2 = TCS Ni-Alloys Mobility Database v2.4 MOBNI1 = TCS Ni-Alloys Mobility Database v1.0 MOBAL3 = TCS Al-Alloys Mobility Database v3.0 MOBAL2 = TCS Al-Alloys Mobility Database v2.0 MOBAL1 = TCS Al-Alloys Mobility Database v1.0 MOBTI1 = TCS Ti-Alloys Mobility Database v1.0 BISH = Bishop Dilute Al-Alloys MDB v1.0 OIKA = Oikawa Dilute Fe-Alloys MDB v1.0 PFRIB = Fridberg Dilute Fe-Alloys MDB v1.0 USER = User defined Database

DATABASE NAME /TCFE7/: tcfe7TDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ DEFINE WHAT SYSTEM WE WANT TO WORK WITHTDB_TCFE7: @@TDB_TCFE7: define_systemELEMENTS: fe ni FE NI DEFINEDTDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ EXCLUDE THE THERMODYNAMIC DATA FOR THE PHASES THAT IS NOT NEEDEDTDB_TCFE7: @@TDB_TCFE7: rejectELEMENTS, SPECIES, PHASES, CONSTITUENT OR SYSTEM: /PHASES/: phasePHASES: *

LIQUID:L BCC_A2 FCC_A1 HCP_A3 A1_KAPPA KAPPA LAVES_PHASE_C14 NBNI3 NI3TI REJECTEDTDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ RESTORE THE THERMODYNAMIC DATA FOR THE FCC PHASETDB_TCFE7: @@TDB_TCFE7: restoreELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /ELEMENTS/: phasePHASES: fcc FCC_A1 RESTOREDTDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ RETRIEVE DATA FROM DATABASE FILETDB_TCFE7: @@TDB_TCFE7: get_data REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....

List of references for assessed data

’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’ ’A. Dinsdale, T. Chart, MTDS NPL, unpublished work (1986); FE-NI’ ’X.-G. Lu, M. Selleby and B. Sundman, CALPHAD, Vol. 29, 2005, pp. 68-89; Molar volumes’ ’X.-G. Lu, Thermo-Calc Software AB, Sweden,2006; Molar volumes’ -OK-TDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ MOBILITY/DIFFUSIVITY DATA ARE STORED ON A SEPARATE DATABASE FILE.TDB_TCFE7: @@ SWITCH TO MOBILITY DATABASE TO RETRIEVE DATATDB_TCFE7: @@TDB_TCFE7: append_database Use one of these databases

TCFE7 = TCS Steels/Fe-Alloys Database v7.0 TCFE6 = TCS Steels/Fe-Alloys Database v6.2 TCFE5 = TCS Steels/Fe-Alloys Database v5.0 TCFE4 = TCS Steels/Fe-Alloys Database v4.1 TCFE3 = TCS Steels/Fe-Alloys Database v3.1 TCFE2 = TCS Steels/Fe-Alloys Database v2.1 TCFE1 = TCS Steels/Fe-Alloys Database v1.0 TCNI6 = TCS Ni-Alloys Database v6.0 TCNI5 = TCS Ni-Alloys Database v5.1 TCNI4 = TCS Ni-Alloys Database v4.0 TCNI1 = TCS Ni-Alloys Database v1.3 TCAL2 = TCS Al-Alloys Database v2.1 TCAL1 = TCS Al-Alloys Database v1.2 TCMG2 = TCS Mg-Alloys Database v2.0 TCMG1 = TCS Mg-Alloys Database v1.1 SSOL5 = SGTE Alloy Solutions Database v5.0 SSOL4 = SGTE Alloy Solutions Database v4.9f SSOL2 = SGTE Alloy Solutions Database v2.1 SSUB5 = SGTE Substances Database v5.1 SSUB4 = SGTE Substances Database v4.1 SSUB3 = SGTE Substances Database v3.3 SSUB2 = SGTE Substances Database v2.2 SNOB3 = SGTE Nobel Metal Alloys Database v3.1 SNOB1 = SGTE Nobel Metal Alloys Database v1.2 STBC2 = SGTE Thermal Barrier Coating TDB v2.2 STBC1 = SGTE Thermal Barrier Coating TDB v1.1 SALT1 = SGTE Molten Salts Database v1.2 SNUX6 = SGTE In-Vessel Nuclear Oxide TDB v6.2 SEMC2 = TC Semi-Conductors Database v2.1 SLAG3 = TCS Fe-containing Slag Database v3.2 SLAG2 = TCS Fe-containing Slag Database v2.2 SLAG1 = TCS Fe-containing Slag Database v1.2 TCOX5 = TCS Metal Oxide Solutions Database v5.1 TCOX4 = TCS Metal Oxide Solutions Database v4.1

ION3 = TCS Ionic Solutions Database v3.0 ION2 = TCS Ionic Solutions Database v2.6 ION1 = TCS Ionic Solutions Database v1.5 NOX2 = NPL Oxide Solutions Database v2.1 NSLD2 = NPL Solder Alloys Database v2.3 TCSLD1 = TCS Solder Alloys Database v1.1 TCMP2 = TCS Materials Processing Database v2.5 TCES1 = TCS Combustion/Sintering Database v1.1 TCSC1 = TCS Super Conductor Database v1.0 TCFC1 = TCS SOFC Database v1.0 TCNF2 = TCS Nuclear Fuels Database v2.1b NUMT2 = TCS Nuclear Materials Database v2.1 NUOX4 = TCS Nuclear Oxides Database v4.2 NUTO1 = TCS U-Zr-Si Ternary Oxides TDB v1.1 NUTA1 = TCS Ag-Cd-In Ternary Alloys TDB v1.1 NUCL10 = ThermoData NUCLEA Alloys-oxides TDB v10.2 MEPH11 = ThermoData MEPHISTA Nuclear Fuels TDB v11 TTNI8 = TT Ni-Alloys Database v8.3 TTNI7 = TT Ni-Alloys Database v7.4 TTNI6 = TT Ni-Alloys Database v6.3 TTNI5 = TT Ni-Alloys Database v5.2 TTNF5 = TT NiFe-Alloys Database v5.0 TTTI3 = TT Ti-Alloys Database v3.1 TTTI2 = TT Ti-Alloys Database v2.1 TTTIAL = TT TiAl-Alloys Database v1.1 TTAL8 = TT Al-Alloys Database v8.1 TTAL7 = TT Al-Alloys Database v7.1 TTAL6 = TT Al-Alloys Database v6.1 TTAL5 = TT Al-Alloys Database v5.1 TTAL4 = TT Al-Alloys Database v4.1 TTAL3 = TT Al-Alloys Database v3.1 TTMG5 = TT Mg-Alloys Database v5.1 TTMG4 = TT Mg-Alloys Database v4.2 TTMG3 = TT Mg-Alloys Database v3.1 TTMG2 = TT Mg-Alloys Database v2.1 TTZR1 = TT Zr-Alloys Database v1.1 TCAQ2 = TCS Aqueous Solution Database v2.7 AQS2 = TGG Aqueous Solution Database v2.5 GCE2 = TGG Geochemical/Environmental TDB v2.3 CCC1 = CCT Cemented Carbides Database v1.0 PURE5 = SGTE Unary (Pure Elements) TDB v5.1 PSUB = TCS Public Pure Substances TDB v1.2 PBIN = TCS Public Binary Alloys TDB v1.2 PTERN = TCS Public Ternary Alloys TDB v1.3 PKP = Kaufman Binary Alloys TDB v1.1 PCHAT = Chatenay-Malabry Binary Alloys TDB v1.1 PG35 = G35 Binary Semi-Conductors TDB v1.2 PION = TCS Public Ionic Solutions TDB v1.1 PAQ2 = TCS Public Aqueous Soln (SIT) TDB v2.4 PAQS2 = TCS Public Aqueous Soln (HKF) TDB v2.4 PGEO = Saxena Pure Minerals Database v1.2 MOB2 = TCS Alloys Mobility Database v2.4 MOB1 = TCS Alloys Mobility Database v1.3 MOBFE1 = TCS Steels/Fe-Alloys Mobility Database v1.0 MOBFE2 = TCS Steels/Fe-Alloys Mobility Database v2.0 MOBNI2 = TCS Ni-Alloys Mobility Database v2.4 MOBNI1 = TCS Ni-Alloys Mobility Database v1.0 MOBAL3 = TCS Al-Alloys Mobility Database v3.0 MOBAL2 = TCS Al-Alloys Mobility Database v2.0 MOBAL1 = TCS Al-Alloys Mobility Database v1.0 MOBTI1 = TCS Ti-Alloys Mobility Database v1.0 BISH = Bishop Dilute Al-Alloys MDB v1.0 OIKA = Oikawa Dilute Fe-Alloys MDB v1.0 PFRIB = Fridberg Dilute Fe-Alloys MDB v1.0 USER = User defined Database

DATABASE NAME /TCFE7/: mobfe2 Current database: TCS Steels/Fe-Alloys Mobility Database v2.0

TCS Steel Mobility Database Version 2.0 from 2011-12-09.

VA DEFINEDAPP: define_systemELEMENTS: fe ni

FE NI DEFINEDAPP: rejectELEMENTS, SPECIES, PHASES, CONSTITUENT OR SYSTEM: /PHASES/: phasePHASES: * BCC_A2 FCC_A1 HCP_A3 LIQUID:L REJECTEDAPP:APP: restoreELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /ELEMENTS/: phasePHASES: fcc FCC_A1 RESTOREDAPP:APP: get_data ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’This parameter has not been assessed’ ’B. Jönsson: Scand. J. Metall. 23(1994)201-208; Fe and Ni diffusion fcc Fe -Ni’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Ni self-diffusion’ -OK-APP:APP: @@APP: @@ ENTER THE DICTRA MONITOR WHERE WE WILL SETUP OUR SYSTEMAPP: @@APP: goto_moduleMODULE NAME: dictra_monitor attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> @@DIC> @@ ENTER GLOBAL CONDITION TDIC> @@DIC> set_condition

GLOBAL OR BOUNDARY CONDITION /GLOBAL/: globalVARIABLE : TLOW TIME LIMIT /0/: 0T(TIME,X)= 1400;HIGH TIME LIMIT /*/: *ANY MORE RANGES /N/: NDIC>DIC> @@DIC> @@ WE START BY ENTERING A REGIONDIC> @@DIC> enter_regionREGION NAME : austeniteDIC>DIC> @@DIC> @@ ENTER GRID INTO THE REGIONDIC> @@DIC> @@ FOR SIMPLICITY WE USE AN EQUIDISTANT GRIDDIC> @@DIC> enter_grid_coordinatesREGION NAME : /AUSTENITE/: austeniteWIDTH OF REGION /1/: 1e-4TYPE /LINEAR/: linearNUMBER OF POINTS /50/: 60DIC>DIC>DIC> @@DIC> @@ ENTER ACTIVE PHASE INTO REGIONDIC> @@DIC> enter_phase_in_regionACTIVE OR INACTIVE PHASE /ACTIVE/: activeREGION NAME : /AUSTENITE/: austenitePHASE TYPE /MATRIX/: matrix

PHASE NAME: /NONE/: fcc#1DIC>DIC> @@DIC> @@ ENTER INITIAL NI COMPOSITION INTO THE PHASE. WE ASSUME A LINEARDIC> @@ VARIATION IN THE REGION.DIC> @@DIC> enter_compositionsREGION NAME : /AUSTENITE/: austenitePHASE NAME: /FCC_A1/: fcc#1DEPENDENT COMPONENT ? /NI/: feCOMPOSITION TYPE /MOLE_FRACTION/: weight_percentPROFILE FOR /NI/: niTYPE /LINEAR/: linearVALUE OF FIRST POINT : 10VALUE OF LAST POINT : /10/: 50DIC>DIC> @@DIC> @@ BOUNDARY CONDITION WILL BE A CLOSED SYSTEM AS WE DO NOT SPECIFYDIC> @@ ANYTHING ELSE.DIC> @@DIC>DIC> @@DIC> @@ SET THE SIMULATION TIMEDIC> @@DIC> set_simulation_timeEND TIME FOR INTEGRATION /.1/: 1E6AUTOMATIC TIMESTEP CONTROL /YES/:MAX TIMESTEP DURING INTEGRATION /100000/:INITIAL TIMESTEP : /1E-07/:SMALLEST ACCEPTABLE TIMESTEP : /1E-07/:DIC>DIC>DIC> @@DIC> @@ SAVE THE SETUP ON FILEDIC> @@DIC> save_workspaces exa1 YDIC>DIC> set_interactive --OK---DIC>DIC> CPU time 4 seconds


SYS:SYS:SYS:SYS:SYS:SYS: @@ exa1_run.DCMSYS:SYS: @@SYS: @@ FILE FOR RUNNING EXAMPLE a1SYS: @@SYS: goto_moduleMODULE NAME: dictra_monitor attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> read_workspaces exa1 OKDIC>DIC> @@DIC> @@ Start the simulationDIC> @@DIC> simulate_reaction Automatic start values will be set Old start values kept Automatic start values will be set Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: FE = .709680021906033 NI = .290319978093967 TOTAL SIZE OF SYSTEM: 1E-04 [m] U-FRACTION IN SYSTEM: FE = .709680021906033 NI = .290319978093967 TOTAL SIZE OF SYSTEM: 1E-04 [m]

TIME = 0.10000000E-06 DT = 0.10000000E-06 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: FE = .709680021906033 NI = .290319978093967 TOTAL SIZE OF SYSTEM: 1E-04 [m]

CPU time used in timestep 0 seconds



TIME = 0.40010010 DT = 0.40000000 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: FE = .709680021906033 NI = .290319978093967 TOTAL SIZE OF SYSTEM: 1E-04 [m]






TIME = 2499.3486 DT = 1427.9706 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: FE = .709680021906033 NI = .290319978093967 TOTAL SIZE OF SYSTEM: 1E-04 [m] : : :

:












MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE DELETING TIME-RECORD FOR TIME 0.0000000 DELETING TIME-RECORD FOR TIME 0.10000000E-06 DELETING TIME-RECORD FOR TIME 0.10010000E-03 DELETING TIME-RECORD FOR TIME 0.40010010 DELETING TIME-RECORD FOR TIME 357.39275 DELETING TIME-RECORD FOR TIME 1071.3780 DELETING TIME-RECORD FOR TIME 2499.3486 DELETING TIME-RECORD FOR TIME 5355.2898 DELETING TIME-RECORD FOR TIME 11067.172 DELETING TIME-RECORD FOR TIME 22490.937 DELETING TIME-RECORD FOR TIME 45338.467 DELETING TIME-RECORD FOR TIME 91033.526 DELETING TIME-RECORD FOR TIME 182423.64 DELETING TIME-RECORD FOR TIME 282423.64 DELETING TIME-RECORD FOR TIME 382423.64 DELETING TIME-RECORD FOR TIME 482423.64 DELETING TIME-RECORD FOR TIME 582423.64 DELETING TIME-RECORD FOR TIME 682423.64 DELETING TIME-RECORD FOR TIME 782423.64 DELETING TIME-RECORD FOR TIME 882423.64

KEEPING TIME-RECORD FOR TIME 982423.64 AND FOR TIME 1000000.0 WORKSPACE RECLAIMEDDIC>DIC> @@DIC> @@ THE SIMULATION IS FINISHEDDIC> @@DIC>DIC> set_interactive --OK---DIC>DIC> CPU time 3 seconds


SYS:

SYS:SYS:SYS:SYS: @@ exa1_plot.DCMSYS:SYS: @@SYS: @@ FILE FOR GENERATING GRAPHICAL OUTPUT FOR EXAMPLE a1SYS: @@SYS:SYS: @@SYS: @@ GO TO THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: goto_moduleMODULE NAME: dictra_monitor attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read_workspaces exa1 OKDIC>DIC> @@DIC> @@ GO TO THE POST PROCESSORDIC> @@DIC> post_processor

POST PROCESSOR VERSION 1.7 Implemented by Bjorn Jonsson

POST-1:POST-1:POST-1: @@POST-1: @@ PLOT SOME CONCENTRATION PROFILESPOST-1: @@POST-1: set_diagram_axisAXIS (X, Y OR Z) : xVARIABLE : distance INFO: Distance is set as independent variableDISTANCE : /GLOBAL/: globalPOST-1:POST-1: set_diagram_axisAXIS (X, Y OR Z) : yVARIABLE : weight-percentFOR COMPONENT : niPOST-1:POST-1: set_plot_conditionCONDITION /TIME/: timeVALUE(S) /LAST/: 0 1e5 3e5 1e6POST-1:POST-1: plot_diagram SCREEN

POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: set_interactive --OK---POST-1: CPU time 1 seconds

output by user lars on 2014.06.04:09.37

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DICTRA (2014-06-04:09.37.00) :TIME = 0,100000,300000,1000000

CELL #1

Example a2

Homogenisation of a binary Fe-Ni alloy

1E-4

10% Ni

T = 1400 K

50% Ni

FCC FCC

●● ●●● ●●

(Initially we have a step-profile)


SYS:SYS:SYS:SYS:SYS:SYS: @@ exa2a_setup.DCMSYS:SYS: @@-----------------------------------------------------------------------------SYS: @@ SIMPLE HOMOGENIZATION OF A BINARY FE-NI ALLOY. WE HAVE PUT TOGETHER ASYS: @@ NI RICH AND A NI LEAN ALLOY.SYS: @@-----------------------------------------------------------------------------SYS:SYS: @@SYS: @@ IN exa1 WE WROTE OUT ALL THE COMMANDS IN FULL BUT FROM NOW ON WE WILLSYS: @@ START USING ABBREVIATED COMMANDS.SYS: @@SYS:SYS: @@SYS: @@ LET US DEFINE A LOG-FILE FOR THIS EXAMPLESYS: @@SYS: set_log_file setupHeading:SYS: @@SYS: @@ WE START BY GOING TO THE DATABASE MODULE.SYS: @@SYS: go da ... the command in full is GOTO_MODULE THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ LET US USE THE TCFE DATABASE FOR THERMODYNAMIC DATATDB_TCFE7: @@TDB_TCFE7: sw TCFE7 ... the command in full is SWITCH_DATABASETDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ DEFINE WHAT SYSTEM WE WANT TO WORK WITHTDB_TCFE7: @@TDB_TCFE7: def-system fe ni ... the command in full is DEFINE_SYSTEM FE NI DEFINEDTDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ EXCLUDE THE THERMODYNAMIC DATA FOR THE PHASES THAT IS NOT NEEDEDTDB_TCFE7: @@TDB_TCFE7: rej ph * all ... the command in full is REJECT LIQUID:L BCC_A2 FCC_A1 HCP_A3 A1_KAPPA KAPPA LAVES_PHASE_C14 NBNI3 NI3TI REJECTEDTDB_TCFE7: res ph fcc ... the command in full is RESTORE FCC_A1 RESTOREDTDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ RETRIEVE DATA FROM DATABASE FILETDB_TCFE7: @@TDB_TCFE7: get ... the command in full is GET_DATA REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... ... the command in full is AMEND_PHASE_DESCRIPTION PARAMETERS ...

FUNCTIONS ....


’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’ ’A. Dinsdale, T. Chart, MTDS NPL, unpublished work (1986); FE-NI’ ’X.-G. Lu, M. Selleby and B. Sundman, CALPHAD, Vol. 29, 2005, pp. 68-89; Molar volumes’ ’X.-G. Lu, Thermo-Calc Software AB, Sweden,2006; Molar volumes’ -OK-TDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ MOBILITY/DIFFUSIVITY DATA ARE STORED ON A SEPARATE DATABASE FILE.TDB_TCFE7: @@ SWITCH TO MOBILITY DATABASE TO RETRIEVE DATATDB_TCFE7: @@TDB_TCFE7: app ... the command in full is APPEND_DATABASE Use one of these databases

TCFE7 = TCS Steels/Fe-Alloys Database v7.0 TCFE6 = TCS Steels/Fe-Alloys Database v6.2 TCFE5 = TCS Steels/Fe-Alloys Database v5.0 TCFE4 = TCS Steels/Fe-Alloys Database v4.1 TCFE3 = TCS Steels/Fe-Alloys Database v3.1 TCFE2 = TCS Steels/Fe-Alloys Database v2.1 TCFE1 = TCS Steels/Fe-Alloys Database v1.0 TCNI6 = TCS Ni-Alloys Database v6.0 TCNI5 = TCS Ni-Alloys Database v5.1 TCNI4 = TCS Ni-Alloys Database v4.0 TCNI1 = TCS Ni-Alloys Database v1.3 TCAL2 = TCS Al-Alloys Database v2.1 TCAL1 = TCS Al-Alloys Database v1.2 TCMG2 = TCS Mg-Alloys Database v2.0 TCMG1 = TCS Mg-Alloys Database v1.1 SSOL5 = SGTE Alloy Solutions Database v5.0 SSOL4 = SGTE Alloy Solutions Database v4.9f SSOL2 = SGTE Alloy Solutions Database v2.1 SSUB5 = SGTE Substances Database v5.1 SSUB4 = SGTE Substances Database v4.1 SSUB3 = SGTE Substances Database v3.3 SSUB2 = SGTE Substances Database v2.2 SNOB3 = SGTE Nobel Metal Alloys Database v3.1 SNOB1 = SGTE Nobel Metal Alloys Database v1.2 STBC2 = SGTE Thermal Barrier Coating TDB v2.2 STBC1 = SGTE Thermal Barrier Coating TDB v1.1 SALT1 = SGTE Molten Salts Database v1.2 SNUX6 = SGTE In-Vessel Nuclear Oxide TDB v6.2 SEMC2 = TC Semi-Conductors Database v2.1 SLAG3 = TCS Fe-containing Slag Database v3.2 SLAG2 = TCS Fe-containing Slag Database v2.2 SLAG1 = TCS Fe-containing Slag Database v1.2 TCOX5 = TCS Metal Oxide Solutions Database v5.1 TCOX4 = TCS Metal Oxide Solutions Database v4.1 ION3 = TCS Ionic Solutions Database v3.0 ION2 = TCS Ionic Solutions Database v2.6 ION1 = TCS Ionic Solutions Database v1.5 NOX2 = NPL Oxide Solutions Database v2.1 NSLD2 = NPL Solder Alloys Database v2.3 TCSLD1 = TCS Solder Alloys Database v1.1 TCMP2 = TCS Materials Processing Database v2.5 TCES1 = TCS Combustion/Sintering Database v1.1 TCSC1 = TCS Super Conductor Database v1.0 TCFC1 = TCS SOFC Database v1.0 TCNF2 = TCS Nuclear Fuels Database v2.1b NUMT2 = TCS Nuclear Materials Database v2.1 NUOX4 = TCS Nuclear Oxides Database v4.2 NUTO1 = TCS U-Zr-Si Ternary Oxides TDB v1.1 NUTA1 = TCS Ag-Cd-In Ternary Alloys TDB v1.1 NUCL10 = ThermoData NUCLEA Alloys-oxides TDB v10.2 MEPH11 = ThermoData MEPHISTA Nuclear Fuels TDB v11 TTNI8 = TT Ni-Alloys Database v8.3 TTNI7 = TT Ni-Alloys Database v7.4 TTNI6 = TT Ni-Alloys Database v6.3 TTNI5 = TT Ni-Alloys Database v5.2

TTNF5 = TT NiFe-Alloys Database v5.0 TTTI3 = TT Ti-Alloys Database v3.1 TTTI2 = TT Ti-Alloys Database v2.1 TTTIAL = TT TiAl-Alloys Database v1.1 TTAL8 = TT Al-Alloys Database v8.1 TTAL7 = TT Al-Alloys Database v7.1 TTAL6 = TT Al-Alloys Database v6.1 TTAL5 = TT Al-Alloys Database v5.1 TTAL4 = TT Al-Alloys Database v4.1 TTAL3 = TT Al-Alloys Database v3.1 TTMG5 = TT Mg-Alloys Database v5.1 TTMG4 = TT Mg-Alloys Database v4.2 TTMG3 = TT Mg-Alloys Database v3.1 TTMG2 = TT Mg-Alloys Database v2.1 TTZR1 = TT Zr-Alloys Database v1.1 TCAQ2 = TCS Aqueous Solution Database v2.7 AQS2 = TGG Aqueous Solution Database v2.5 GCE2 = TGG Geochemical/Environmental TDB v2.3 CCC1 = CCT Cemented Carbides Database v1.0 PURE5 = SGTE Unary (Pure Elements) TDB v5.1 PSUB = TCS Public Pure Substances TDB v1.2 PBIN = TCS Public Binary Alloys TDB v1.2 PTERN = TCS Public Ternary Alloys TDB v1.3 PKP = Kaufman Binary Alloys TDB v1.1 PCHAT = Chatenay-Malabry Binary Alloys TDB v1.1 PG35 = G35 Binary Semi-Conductors TDB v1.2 PION = TCS Public Ionic Solutions TDB v1.1 PAQ2 = TCS Public Aqueous Soln (SIT) TDB v2.4 PAQS2 = TCS Public Aqueous Soln (HKF) TDB v2.4 PGEO = Saxena Pure Minerals Database v1.2 MOB2 = TCS Alloys Mobility Database v2.4 MOB1 = TCS Alloys Mobility Database v1.3 MOBFE1 = TCS Steels/Fe-Alloys Mobility Database v1.0 MOBFE2 = TCS Steels/Fe-Alloys Mobility Database v2.0 MOBNI2 = TCS Ni-Alloys Mobility Database v2.4 MOBNI1 = TCS Ni-Alloys Mobility Database v1.0 MOBAL3 = TCS Al-Alloys Mobility Database v3.0 MOBAL2 = TCS Al-Alloys Mobility Database v2.0 MOBAL1 = TCS Al-Alloys Mobility Database v1.0 MOBTI1 = TCS Ti-Alloys Mobility Database v1.0 BISH = Bishop Dilute Al-Alloys MDB v1.0 OIKA = Oikawa Dilute Fe-Alloys MDB v1.0 PFRIB = Fridberg Dilute Fe-Alloys MDB v1.0 USER = User defined Database



VA DEFINEDAPP: def-sys fe ni ... the command in full is DEFINE_SYSTEM FE NI DEFINEDAPP: rej ph * all ... the command in full is REJECT BCC_A2 FCC_A1 HCP_A3 LIQUID:L REJECTEDAPP: res ph fcc ... the command in full is RESTORE FCC_A1 RESTOREDAPP: get ... the command in full is GET_DATA ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’This parameter has not been assessed’ ’B. Jönsson: Scand. J. Metall. 23(1994)201-208; Fe and Ni diffusion fcc Fe -Ni’

’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Ni self-diffusion’ -OK-APP:APP: @@APP: @@ ENTER THE DICTRA MONITOR WHERE WE WILL SETUP OUR SYSTEMAPP: @@APP: go d-m ... the command in full is GOTO_MODULE attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> @@DIC> @@ ENTER GLOBAL CONDITION TDIC> @@DIC> set-cond ... the command in full is SET_CONDITION

GLOBAL OR BOUNDARY CONDITION /GLOBAL/: globVARIABLE : TLOW TIME LIMIT /0/: 0T(TIME,X)= 1400;HIGH TIME LIMIT /*/: *ANY MORE RANGES /N/: NDIC>DIC> @@DIC> @@ WE START BY ENTERING A REGIONDIC> @@DIC> enter-regionREGION NAME : austeniteDIC>DIC> @@DIC> @@ ENTER GRID INTO THE REGION.DIC> @@ IN THIS CASE WE WANT SEVERAL POINTS IN THE MIDLE OF THE REGION,DIC> @@ THUS WE CONSTRUCT A DOUBLE GEOMETRIC GRID.DIC> @@DIC> enter-grid ... the command in full is ENTER_GRID_COORDINATESREGION NAME : /AUSTENITE/: austeniteWIDTH OF REGION /1/: 1e-4TYPE /LINEAR/: doubleNUMBER OF POINTS /50/: 60VALUE OF R IN THE GEOMETRICAL SERIE FOR LOWER PART OF REGION: 0.9VALUE OF R IN THE GEOMETRICAL SERIE FOR UPPER PART OF REGION: 1.11DIC>DIC> @@DIC> @@ ENTER ACTIVE PHASES INTO REGIONSDIC> @@DIC> enter-phase ... the command in full is ENTER_PHASE_IN_REGIONACTIVE OR INACTIVE PHASE /ACTIVE/: actREGION NAME : /AUSTENITE/: austenitePHASE TYPE /MATRIX/: matrixPHASE NAME: /NONE/: fcc#1DIC>DIC> @@DIC> @@ ENTER INITIAL NI COMPOSITION INTO THE PHASE. READ DATA FROMDIC> @@ THE FILE ni.dat WHICH CONTAINS THE NI-PROFILE.DIC> @@DIC> enter-composition ... the command in full is ENTER_COMPOSITIONSREGION NAME : /AUSTENITE/: austenitePHASE NAME: /FCC_A1/: fcc#1DEPENDENT COMPONENT ? /NI/: feCOMPOSITION TYPE /MOLE_FRACTION/: w-pPROFILE FOR /NI/: niTYPE /LINEAR/: read a2ani.dat ... the command in full is CREATE_NEW_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM

... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM

... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUMDIC>DIC> @@DIC> @@ BOUNDARY CONDITION WILL BE A CLOSED SYSTEM AS WE DO NOT SPECIFYDIC> @@ ANYTHING ELSE.DIC> @@DIC>DIC> @@DIC> @@ SET THE SIMULATION TIMEDIC> @@DIC> set-simulation-timeEND TIME FOR INTEGRATION /.1/: 1E6AUTOMATIC TIMESTEP CONTROL /YES/:MAX TIMESTEP DURING INTEGRATION /100000/:INITIAL TIMESTEP : /1E-07/:SMALLEST ACCEPTABLE TIMESTEP : /1E-07/:DIC>DIC>DIC> @@DIC> @@ SAVE THE SETUP ON FILEDIC> @@DIC> save exa2a Y ... the command in full is SAVE_WORKSPACESDIC>DIC> set-inter ... the command in full is SET_INTERACTIVE --OK---DIC>DIC> CPU time 4 seconds


SYS:SYS:SYS:SYS:SYS:SYS: @@ exa2a_run.DCMSYS:SYS: @@SYS: @@ FILE FOR RUNNING EXAMPLE a2aSYS: @@SYS:SYS: @@SYS: @@ LET US DEFINE A LOG-FILE FOR THIS EXAMPLESYS: @@SYS: @@set-log-file runSYS:SYS: @@SYS: @@ ENTER THE DICTRA MONITOR AN READ SETUP FROM FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> read exa2a OKDIC>DIC> @@DIC> @@ START THE SIMULATIONDIC> @@DIC> simulate Automatic start values will be set Old start values kept Automatic start values will be set Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: FE = .708888245406169 NI = .29111175459383 TOTAL SIZE OF SYSTEM: 1E-04 [m] U-FRACTION IN SYSTEM: FE = .708888245406169 NI = .29111175459383 TOTAL SIZE OF SYSTEM: 1E-04 [m] 2 GRIDPOINT(S) ADDED TO CELL #1 REGION: AUSTENITE









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: CPU time used in timestep 0 seconds










MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE DELETING TIME-RECORD FOR TIME 0.0000000 DELETING TIME-RECORD FOR TIME 0.10000000E-06 DELETING TIME-RECORD FOR TIME 0.10010000E-03 DELETING TIME-RECORD FOR TIME 0.40010010 DELETING TIME-RECORD FOR TIME 10.413662 DELETING TIME-RECORD FOR TIME 30.440787 DELETING TIME-RECORD FOR TIME 70.495036 DELETING TIME-RECORD FOR TIME 150.60353 DELETING TIME-RECORD FOR TIME 310.82053 DELETING TIME-RECORD FOR TIME 631.25452 DELETING TIME-RECORD FOR TIME 1272.1225 DELETING TIME-RECORD FOR TIME 2553.8585 DELETING TIME-RECORD FOR TIME 5117.3304 DELETING TIME-RECORD FOR TIME 10244.274 DELETING TIME-RECORD FOR TIME 20498.162 DELETING TIME-RECORD FOR TIME 41005.937 DELETING TIME-RECORD FOR TIME 82021.488 DELETING TIME-RECORD FOR TIME 164052.59 DELETING TIME-RECORD FOR TIME 264052.59 DELETING TIME-RECORD FOR TIME 364052.59 DELETING TIME-RECORD FOR TIME 464052.59 DELETING TIME-RECORD FOR TIME 564052.59 DELETING TIME-RECORD FOR TIME 664052.59 DELETING TIME-RECORD FOR TIME 764052.59 DELETING TIME-RECORD FOR TIME 864052.59

KEEPING TIME-RECORD FOR TIME 964052.59 AND FOR TIME 1000000.0 WORKSPACE RECLAIMEDDIC>DIC> @@DIC> @@ THE SIMULATION IS FINISHEDDIC> @@DIC>DIC> set-inter --OK---DIC>DIC> CPU time 4 seconds


SYS:

SYS:SYS:SYS:SYS: @@ exa2a_plot.DCMSYS:SYS: @@SYS: @@ FILE FOR GENERATING GRAPHICAL OUTPUT FOR EXAMPLE a2aSYS: @@SYS:SYS: @@SYS: @@ LET US DEFINE A LOG-FILE FOR THIS EXAMPLESYS: @@SYS: set-log-file plotHeading:SYS: @@SYS: @@ GO TO THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m ... the command in full is GOTO_MODULE attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> read exa2a ... the command in full is READ_WORKSPACES ... the command in full is DEFINE_COMPONENTS ... the command in full is SELECT_EQUILIBRIUM OKDIC>DIC> @@DIC> @@ GO TO THE POST PROCESSORDIC> @@DIC> post ... the command in full is POST_PROCESSOR


POST-1:POST-1:POST-1: @@POST-1: @@ PLOT SOME NI-CONCENTRATION PROFILESPOST-1: @@POST-1: s-d-a ... the command in full is SET_DIAGRAM_AXISAXIS (X, Y OR Z) : xVARIABLE : dist INFO: Distance is set as independent variable ... the command in full is SET_INDEPENDENT_VARIABLEDISTANCE : /GLOBAL/: gloPOST-1:POST-1: s-d-a ... the command in full is SET_DIAGRAM_AXISAXIS (X, Y OR Z) : yVARIABLE : weight-percentFOR COMPONENT : niPOST-1:POST-1: s-p-c ... the command in full is SET_PLOT_CONDITIONCONDITION /TIME/: timeVALUE(S) /LAST/: 0 1e5 3e5 1e6POST-1:POST-1: @@POST-1: @@ SET SCALING ON Y-AXIS BEFORE PLOTTING

POST-1: @@POST-1: s-s-s ... the command in full is SET_SCALING_STATUSAXIS (X, Y OR Z) : yAUTOMATIC SCALING (Y OR N) /N/: nMIN VALUE : 0MAX VALUE : 60POST-1:POST-1: plot SCREEN ... the command in full is PLOT_DIAGRAM

POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: set-inter ... the command in full is SET_INTERACTIVE_MODE --OK---POST-1: CPU time 1 seconds


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CELL #1


SYS:SYS:SYS:SYS:SYS:SYS: @@ exa2b_setup.DCMSYS:SYS: @@-----------------------------------------------------------------------------SYS: @@ SIMPLE HOMOGENIZATION OF A BINARY FE-NI ALLOY. WE HAVE PUT TOGETHER ASYS: @@ NI RICH AND A NI LEAN ALLOY. THIS EXAMPLE IS IDENTICAL TO a2a HOWEVER,SYS: @@ HERE WE WILL USE IMPLICIT TIME INTEGRATION INSTEAD OF THE TRAPETZOIDALSYS: @@ METHOD FOR SOLVING THE PDE’S.SYS: @@-----------------------------------------------------------------------------SYS:SYS: @@SYS: @@ LET US DEFINE A LOG-FILE FOR THIS EXAMPLESYS: @@SYS: set_log_file setupHeading:SYS: @@SYS: @@ WE START BY GOING TO THE DATABASE MODULE.SYS: @@SYS: go da ... the command in full is GOTO_MODULE THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ LET US USE THE TCFE DATABASE FOR THERMODYNAMIC DATATDB_TCFE7: @@TDB_TCFE7: sw tcfe7 ... the command in full is SWITCH_DATABASETDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ DEFINE WHAT SYSTEM WE WANT TO WORK WITHTDB_TCFE7: @@TDB_TCFE7: def-system fe ni ... the command in full is DEFINE_SYSTEM FE NI DEFINEDTDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ EXCLUDE THE THERMODYNAMIC DATA FOR THE PHASES THAT IS NOT NEEDEDTDB_TCFE7: @@TDB_TCFE7: rej ph * all ... the command in full is REJECT LIQUID:L BCC_A2 FCC_A1 HCP_A3 A1_KAPPA KAPPA LAVES_PHASE_C14 NBNI3 NI3TI REJECTEDTDB_TCFE7: res ph fcc ... the command in full is RESTORE FCC_A1 RESTOREDTDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ RETRIEVE DATA FROM DATABASE FILETDB_TCFE7: @@TDB_TCFE7: get ... the command in full is GET_DATA REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... ... the command in full is AMEND_PHASE_DESCRIPTION PARAMETERS ... FUNCTIONS ....


’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’ ’A. Dinsdale, T. Chart, MTDS NPL, unpublished work (1986); FE-NI’ ’X.-G. Lu, M. Selleby and B. Sundman, CALPHAD, Vol. 29, 2005, pp. 68-89; Molar volumes’ ’X.-G. Lu, Thermo-Calc Software AB, Sweden,2006; Molar volumes’ -OK-TDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ MOBILITY/DIFFUSIVITY DATA ARE STORED ON A SEPARATE DATABASE FILE.TDB_TCFE7: @@ SWITCH TO MOBILITY DATABASE TO RETRIEVE DATATDB_TCFE7: @@TDB_TCFE7: app ... the command in full is APPEND_DATABASE Use one of these databases

TCFE7 = TCS Steels/Fe-Alloys Database v7.0 TCFE6 = TCS Steels/Fe-Alloys Database v6.2 TCFE5 = TCS Steels/Fe-Alloys Database v5.0 TCFE4 = TCS Steels/Fe-Alloys Database v4.1 TCFE3 = TCS Steels/Fe-Alloys Database v3.1 TCFE2 = TCS Steels/Fe-Alloys Database v2.1 TCFE1 = TCS Steels/Fe-Alloys Database v1.0 TCNI6 = TCS Ni-Alloys Database v6.0 TCNI5 = TCS Ni-Alloys Database v5.1 TCNI4 = TCS Ni-Alloys Database v4.0 TCNI1 = TCS Ni-Alloys Database v1.3 TCAL2 = TCS Al-Alloys Database v2.1 TCAL1 = TCS Al-Alloys Database v1.2 TCMG2 = TCS Mg-Alloys Database v2.0 TCMG1 = TCS Mg-Alloys Database v1.1 SSOL5 = SGTE Alloy Solutions Database v5.0 SSOL4 = SGTE Alloy Solutions Database v4.9f SSOL2 = SGTE Alloy Solutions Database v2.1 SSUB5 = SGTE Substances Database v5.1 SSUB4 = SGTE Substances Database v4.1 SSUB3 = SGTE Substances Database v3.3 SSUB2 = SGTE Substances Database v2.2 SNOB3 = SGTE Nobel Metal Alloys Database v3.1 SNOB1 = SGTE Nobel Metal Alloys Database v1.2 STBC2 = SGTE Thermal Barrier Coating TDB v2.2 STBC1 = SGTE Thermal Barrier Coating TDB v1.1 SALT1 = SGTE Molten Salts Database v1.2 SNUX6 = SGTE In-Vessel Nuclear Oxide TDB v6.2 SEMC2 = TC Semi-Conductors Database v2.1 SLAG3 = TCS Fe-containing Slag Database v3.2 SLAG2 = TCS Fe-containing Slag Database v2.2 SLAG1 = TCS Fe-containing Slag Database v1.2 TCOX5 = TCS Metal Oxide Solutions Database v5.1 TCOX4 = TCS Metal Oxide Solutions Database v4.1 ION3 = TCS Ionic Solutions Database v3.0 ION2 = TCS Ionic Solutions Database v2.6 ION1 = TCS Ionic Solutions Database v1.5 NOX2 = NPL Oxide Solutions Database v2.1 NSLD2 = NPL Solder Alloys Database v2.3 TCSLD1 = TCS Solder Alloys Database v1.1 TCMP2 = TCS Materials Processing Database v2.5 TCES1 = TCS Combustion/Sintering Database v1.1 TCSC1 = TCS Super Conductor Database v1.0 TCFC1 = TCS SOFC Database v1.0 TCNF2 = TCS Nuclear Fuels Database v2.1b NUMT2 = TCS Nuclear Materials Database v2.1 NUOX4 = TCS Nuclear Oxides Database v4.2 NUTO1 = TCS U-Zr-Si Ternary Oxides TDB v1.1 NUTA1 = TCS Ag-Cd-In Ternary Alloys TDB v1.1 NUCL10 = ThermoData NUCLEA Alloys-oxides TDB v10.2 MEPH11 = ThermoData MEPHISTA Nuclear Fuels TDB v11 TTNI8 = TT Ni-Alloys Database v8.3 TTNI7 = TT Ni-Alloys Database v7.4 TTNI6 = TT Ni-Alloys Database v6.3 TTNI5 = TT Ni-Alloys Database v5.2 TTNF5 = TT NiFe-Alloys Database v5.0 TTTI3 = TT Ti-Alloys Database v3.1 TTTI2 = TT Ti-Alloys Database v2.1

TTTIAL = TT TiAl-Alloys Database v1.1 TTAL8 = TT Al-Alloys Database v8.1 TTAL7 = TT Al-Alloys Database v7.1 TTAL6 = TT Al-Alloys Database v6.1 TTAL5 = TT Al-Alloys Database v5.1 TTAL4 = TT Al-Alloys Database v4.1 TTAL3 = TT Al-Alloys Database v3.1 TTMG5 = TT Mg-Alloys Database v5.1 TTMG4 = TT Mg-Alloys Database v4.2 TTMG3 = TT Mg-Alloys Database v3.1 TTMG2 = TT Mg-Alloys Database v2.1 TTZR1 = TT Zr-Alloys Database v1.1 TCAQ2 = TCS Aqueous Solution Database v2.7 AQS2 = TGG Aqueous Solution Database v2.5 GCE2 = TGG Geochemical/Environmental TDB v2.3 CCC1 = CCT Cemented Carbides Database v1.0 PURE5 = SGTE Unary (Pure Elements) TDB v5.1 PSUB = TCS Public Pure Substances TDB v1.2 PBIN = TCS Public Binary Alloys TDB v1.2 PTERN = TCS Public Ternary Alloys TDB v1.3 PKP = Kaufman Binary Alloys TDB v1.1 PCHAT = Chatenay-Malabry Binary Alloys TDB v1.1 PG35 = G35 Binary Semi-Conductors TDB v1.2 PION = TCS Public Ionic Solutions TDB v1.1 PAQ2 = TCS Public Aqueous Soln (SIT) TDB v2.4 PAQS2 = TCS Public Aqueous Soln (HKF) TDB v2.4 PGEO = Saxena Pure Minerals Database v1.2 MOB2 = TCS Alloys Mobility Database v2.4 MOB1 = TCS Alloys Mobility Database v1.3 MOBFE1 = TCS Steels/Fe-Alloys Mobility Database v1.0 MOBFE2 = TCS Steels/Fe-Alloys Mobility Database v2.0 MOBNI2 = TCS Ni-Alloys Mobility Database v2.4 MOBNI1 = TCS Ni-Alloys Mobility Database v1.0 MOBAL3 = TCS Al-Alloys Mobility Database v3.0 MOBAL2 = TCS Al-Alloys Mobility Database v2.0 MOBAL1 = TCS Al-Alloys Mobility Database v1.0 MOBTI1 = TCS Ti-Alloys Mobility Database v1.0 BISH = Bishop Dilute Al-Alloys MDB v1.0 OIKA = Oikawa Dilute Fe-Alloys MDB v1.0 PFRIB = Fridberg Dilute Fe-Alloys MDB v1.0 USER = User defined Database



VA DEFINEDAPP: def-sys fe ni ... the command in full is DEFINE_SYSTEM FE NI DEFINEDAPP: rej ph * all ... the command in full is REJECT BCC_A2 FCC_A1 HCP_A3 LIQUID:L REJECTEDAPP: res ph fcc ... the command in full is RESTORE FCC_A1 RESTOREDAPP: get ... the command in full is GET_DATA ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’This parameter has not been assessed’ ’B. Jönsson: Scand. J. Metall. 23(1994)201-208; Fe and Ni diffusion fcc Fe -Ni’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Ni self-diffusion’ -OK-APP:

APP: @@APP: @@ ENTER THE DICTRA MONITOR WHERE WE WILL SETUP OUR SYSTEMAPP: @@APP: go d-m ... the command in full is GOTO_MODULE attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> @@DIC> @@ ENTER GLOBAL CONDITION TDIC> @@DIC> set-cond ... the command in full is SET_CONDITION

GLOBAL OR BOUNDARY CONDITION /GLOBAL/: globVARIABLE : TLOW TIME LIMIT /0/: 0T(TIME,X)= 1400;HIGH TIME LIMIT /*/: *ANY MORE RANGES /N/: NDIC>DIC> @@DIC> @@ WE START BY ENTERING A REGIONDIC> @@DIC> enter-regionREGION NAME : austeniteDIC>DIC> @@DIC> @@ ENTER GRID INTO THE REGION.DIC> @@ AS IN EXAMPLE a2a WE WANT SEVERAL POINTS IN THE MIDLE OF THE REGION,DIC> @@ THUS WE CONSTRUCT A DOUBLE GEOMETRIC GRID ALSO NI THIS CASE.DIC> @@DIC> enter-grid ... the command in full is ENTER_GRID_COORDINATESREGION NAME : /AUSTENITE/: austeniteWIDTH OF REGION /1/: 1e-4TYPE /LINEAR/: doubleNUMBER OF POINTS /50/: 60VALUE OF R IN THE GEOMETRICAL SERIE FOR LOWER PART OF REGION: 0.9VALUE OF R IN THE GEOMETRICAL SERIE FOR UPPER PART OF REGION: 1.11DIC>DIC> @@DIC> @@ ENTER ACTIVE PHASES INTO REGIONSDIC> @@DIC> enter-phase ... the command in full is ENTER_PHASE_IN_REGIONACTIVE OR INACTIVE PHASE /ACTIVE/: actREGION NAME : /AUSTENITE/: austenitePHASE TYPE /MATRIX/: matrixPHASE NAME: /NONE/: fcc#1DIC>DIC> @@DIC> @@ ENTER INITIAL NI COMPOSITION INTO THE PHASE. READ DATA FROMDIC> @@ THE FILE ni.dat WHICH CONTAINS THE NI-PROFILE.DIC> @@DIC> enter-composition ... the command in full is ENTER_COMPOSITIONSREGION NAME : /AUSTENITE/: austenitePHASE NAME: /FCC_A1/: fcc#1DEPENDENT COMPONENT ? /NI/: feCOMPOSITION TYPE /MOLE_FRACTION/: w-pPROFILE FOR /NI/: niTYPE /LINEAR/: read a2bni.dat ... the command in full is CREATE_NEW_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM

... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM

... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUM ... the command in full is COMPUTE_EQUILIBRIUMDIC>DIC> @@DIC> @@ BOUNDARY CONDITION WILL BE A CLOSED SYSTEM AS WE DO NOT SPECIFYDIC> @@ ANYTHING ELSE.DIC> @@DIC>DIC> @@DIC> @@ AFTER THE SIMULATION IN exa2a THE PROFILES HAD SOME FLUCTUATIONS WEDIC> @@ NOW TRY TO GET RID OF THEM USING IMPLICIT (1) TIME INTEGRATIONDIC> @@ INSTEAD OF THE MORE ACCURATE BUT LESS STABLE TRAPETZOIDAL METHODDIC> @@ WHICH IS THE DEFAULT METHOD.DIC> @@DIC> s-s-c ... the command in full is SET_SIMULATION_CONDITIONNS01A PRINT CONTROL : /0/:FLUX CORRECTION FACTOR : /1/:NUMBER OF DELTA TIMESTEPS IN CALLING MULDIF: /2/:CHECK INTERFACE POSITION /NO/:VARY POTENTIALS OR ACTIVITIES : /ACTIVITIES/:ALLOW AUTOMATIC SWITCHING OF VARYING ELEMENT : /YES/:SAVE WORKSPACE ON FILE (YES,NO,0-999) /YES/:DEGREE OF IMPLICITY WHEN INTEGRATING PDEs (0 -> 0.5 -> 1): /.5/: 1.0MAX TIMESTEP CHANGE PER TIMESTEP : /2/:USE FORCED STARTING VALUES IN EQUILIBRIUM CALCULATION /NO/: @@ALWAYS CALCULATE STIFFNES MATRIX IN MULDIF /YES/: @@ SET THE SIMULATION TIMEDIC> @@DIC> set-simulation-timeEND TIME FOR INTEGRATION /.1/: 1E6AUTOMATIC TIMESTEP CONTROL /YES/:MAX TIMESTEP DURING INTEGRATION /100000/:INITIAL TIMESTEP : /1E-07/:SMALLEST ACCEPTABLE TIMESTEP : /1E-07/:DIC>DIC>DIC> @@DIC> @@ SAVE THE SETUP ON FILE

DIC> @@DIC> save exa2b Y ... the command in full is SAVE_WORKSPACESDIC>DIC> set-inter ... the command in full is SET_INTERACTIVE --OK---DIC>DIC> CPU time 4 seconds


SYS:SYS:SYS:SYS:SYS:SYS: @@ exa2b_run.DCMSYS:SYS: @@SYS: @@ FILE FOR RUNNING EXAMPLE a2bSYS: @@SYS:SYS: @@SYS: @@ LET US DEFINE A LOG-FILE FOR THIS EXAMPLESYS: @@SYS: set-log-file runHeading:SYS: @@SYS: @@ ENTER THE DICTRA MONITOR AN READ SETUP FROM FILESYS: @@SYS: go d-m ... the command in full is GOTO_MODULE attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exa2b ... the command in full is READ_WORKSPACES ... the command in full is DEFINE_COMPONENTS ... the command in full is SELECT_EQUILIBRIUM OKDIC>DIC> @@DIC> @@ Start the simulationDIC> @@DIC> simulate ... the command in full is SIMULATE_REACTION ... the command in full is SET_NUMERICAL_LIMITS Automatic start values will be set Old start values kept Automatic start values will be set Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: FE = .708888245406169 NI = .29111175459383 TOTAL SIZE OF SYSTEM: 1E-04 [m] U-FRACTION IN SYSTEM: FE = .708888245406169 NI = .29111175459383 TOTAL SIZE OF SYSTEM: 1E-04 [m] 2 GRIDPOINT(S) ADDED TO CELL #1 REGION: AUSTENITE







TIME = 10.410939 DT = 10.010839 SUM OF SQUARES = 0.0000000 : : :

:











KEEPING TIME-RECORD FOR TIME 964007.98 AND FOR TIME 1000000.0 WORKSPACE RECLAIMEDDIC>DIC> @@DIC> @@ THE SIMULATION IS FINISHEDDIC> @@DIC>DIC> set-inter ... the command in full is SET_INTERACTIVE --OK---DIC>DIC> CPU time 2 seconds


SYS:

SYS:SYS:SYS:SYS: @@ exa2b_plot.DCMSYS:SYS: @@SYS: @@ FILE FOR GENERATING GRAPHICAL OUTPUT FOR EXAMPLE a2bSYS: @@SYS:SYS: @@SYS: @@ LET US DEFINE A LOG-FILE FOR THIS EXAMPLESYS: @@SYS: set-log-file plotHeading:SYS: @@SYS: @@ GO TO THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m ... the command in full is GOTO_MODULE attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exa2b ... the command in full is READ_WORKSPACES ... the command in full is DEFINE_COMPONENTS ... the command in full is SELECT_EQUILIBRIUM OKDIC>DIC> @@DIC> @@ GO TO THE POST PROCESSORDIC> @@DIC> post ... the command in full is POST_PROCESSOR


POST-1:POST-1:POST-1: @@POST-1: @@ PLOT SOME CONCENTRATION PROFILESPOST-1: @@POST-1: s-d-a ... the command in full is SET_DIAGRAM_AXISAXIS (X, Y OR Z) : xVARIABLE : dist INFO: Distance is set as independent variable ... the command in full is SET_INDEPENDENT_VARIABLEDISTANCE : /GLOBAL/: gloPOST-1:POST-1: s-d-a ... the command in full is SET_DIAGRAM_AXISAXIS (X, Y OR Z) : yVARIABLE : w-pFOR COMPONENT : niPOST-1:POST-1: s-p-c ... the command in full is SET_PLOT_CONDITIONCONDITION /TIME/: timeVALUE(S) /LAST/: 0 1e5 3e5 1e6POST-1:POST-1: @@POST-1: @@ SET SCALING ON Y-AXIS BEFORE PLOTTINGPOST-1: @@

POST-1: s-s-s ... the command in full is SET_SCALING_STATUSAXIS (X, Y OR Z) : yAUTOMATIC SCALING (Y OR N) /N/: nMIN VALUE : 0MAX VALUE : 60POST-1:POST-1: plot SCREEN ... the command in full is PLOT_DIAGRAM

POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: set-inter ... the command in full is SET_INTERACTIVE_MODE --OK---POST-1: CPU time 1 seconds


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DICTRA (2014-06-04:09.37.38) :TIME = 0,100000,300000,1000000

CELL #1

Example a3

Uphill diffusion in an Fe-Si-C alloy

5E-2

3.8% Si

0.49% C

T = 1323 K

0.05% Si

0.45% C

FCC FCC

●● ●●● ●●


SYS:SYS:SYS:SYS:SYS:SYS: @@ darken_setup.DCMSYS:SYS: @@-----------------------------------------------------------------------------SYS: @@ SETUP FILE FOR THE SIMULATION OF UPHILL DIFFUSION IN A TERNARY SINGLE PHASESYS: @@ AUSTENITE MATRIX DUE TO THE CLASSICAL DARKEN EXPERIMENT PUBLISHED BYSYS: @@ L.S. DARKEN: TRANS. AIME 180(1949)430-438.SYS: @@SYS: @@ IN THIS SETUP TWO PIECES OF AUSTENITE (3.80 wt%SI, 0.49 wt%C) ANDSYS: @@ (0.05 wt%SI, 0.45 wt%C) ARE PUT TOGETHER AND ARE SUBSEQUENTLY ANNEALEDSYS: @@ AT 1050 C FOR 13 DAYS. AS BOTH PIECES ARE AUSTENITE THEY MUST BE ENTEREDSYS: @@ INTO THE SAME REGION. WE CAN ACCOMPLISH THIS BY GIVING THE COMPOSITIONSSYS: @@ OF SI AND C IN EACH GRIDPOINT INDIVIDUALLY. FOR CONVENIENCE WE STORESYS: @@ THESE DATA ON FILE.SYS: @@-----------------------------------------------------------------------------SYS:SYS: @@SYS: @@ FROM NOW ON WE STOP USING LOG-FILES AS WE USED IN EXAMPLES a2a and a2bSYS: @@SYS:SYS: @@SYS: @@ RETRIEVE DATA FROM DATABASESYS: @@SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ USE TCFE DATABASE FOR THERMODYNAMIC DATATDB_TCFE7: @@TDB_TCFE7: sw tcfe7TDB_TCFE7: def-sys fe si c FE SI C DEFINEDTDB_TCFE7: rej ph * all GAS:G LIQUID:L BCC_A2 FCC_A1 HCP_A3 DIAMOND_FCC_A4 GRAPHITE CEMENTITE M23C6 M7C3 M5C2 KSI_CARBIDE A1_KAPPA KAPPA FE4N_LP1 FECN_CHI LAVES_PHASE_C14 M3SI CR3SI FE2SI MSI M5SI3 AL4C3 FE8SI2C SIC REJECTEDTDB_TCFE7: res ph fcc FCC_A1 RESTOREDTDB_TCFE7: get REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’ ’P. Gustafson, Scan. J. Metall., 14 (1985), 259-267; TRITA 0237 (1984); C -FE’ ’J. Lacaze and B. Sundman, Metall. Mater. Trans. A, 22A (1991), 2211-2223; Fe-Si and Fe-Si-C’ ’J. Miettinen and B. Hallstedt, Calphad, 22 (1998), 231-256; Fe-Si and Fe -Si-C’

’X.-G. Lu, M. Selleby and B. Sundman, CALPHAD, Vol. 29, 2005, pp. 68-89; Molar volumes’ ’X.-G. Lu, Thermo-Calc Software AB, Sweden,2006; Molar volumes’ ’A. Markstrom, Swerea KIMAB, Sweden; Molar volumes’ -OK-TDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ SWITCH TO MOBILITY DATABASE TO RETRIEVE MOBILITY DATATDB_TCFE7: @@TDB_TCFE7: app mobfe2 Current database: TCS Steels/Fe-Alloys Mobility Database v2.0


VA DEFINEDAPP: def-sys fe si c FE SI C DEFINEDAPP: rej ph * all BCC_A2 CEMENTITE FCC_A1 FE4N_LP1 HCP_A3 LIQUID:L REJECTEDAPP: res ph fcc FCC_A1 RESTOREDAPP: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’This parameter has not been assessed’ ’J. Agren: Scripta Met. 20(1986)1507-1510; C diff in fcc C-Fe’ ’B. Jönsson: Scand. J. Metall. 23(1994)201-208; Fe and Ni diffusion fcc Fe -Ni’ ’D. Bergner et al., Defect and Diffusion Forum 66-69(1989)409. Impurity diffusion of Si in fcc Fe.’ -OK-APP:APP: @@APP: @@ ENTER THE DICTRA MONITORAPP: @@APP: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> @@DIC> @@ ENTER GLOBAL CONDITION TDIC> @@DIC> set-cond glob T 0 1323; * N

DIC>DIC> @@DIC> @@ ENTER REGION austeniteDIC> @@DIC> enter-regionREGION NAME : austeniteDIC>DIC> @@DIC> @@ ENTER GRIDDIC> @@ N.B. GRIDPOINT DISTANCES ARE SMALLEST AROUND THE MIDDLEDIC> @@DIC> enter-gridREGION NAME : /AUSTENITE/: austeniteWIDTH OF REGION /1/: 50E-3TYPE /LINEAR/: doubleNUMBER OF POINTS /50/: 50VALUE OF R IN THE GEOMETRICAL SERIE FOR LOWER PART OF REGION: 0.9VALUE OF R IN THE GEOMETRICAL SERIE FOR UPPER PART OF REGION: 1.11DIC>

DIC> @@DIC> @@ ENTER PHASE INTO REGION (BOTH PIECES ARE AUSTENITIC)DIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: activeREGION NAME : /AUSTENITE/: austenitePHASE TYPE /MATRIX/: matrixPHASE NAME: /NONE/: fcc#1DIC>DIC> @@DIC> @@ ENTER COMPOSITIONS INTO THE PHASEDIC> @@DIC> enter-compositionREGION NAME : /AUSTENITE/: austenitePHASE NAME: /FCC_A1/: fcc#1DEPENDENT COMPONENT ? /SI/: FECOMPOSITION TYPE /MOLE_FRACTION/: w-pPROFILE FOR /C/: C func 0.49-0.04*HS(X-25E-3);PROFILE FOR /SI/: SI func 3.80-3.75*HS(X-25E-3);DIC>DIC> @@DIC> @@ SET THE SIMULATION TIME AND VARIOUS SIMULATION PARAMETERSDIC> @@DIC> set-simulation-timeEND TIME FOR INTEGRATION /.1/: 1e10AUTOMATIC TIMESTEP CONTROL /YES/:MAX TIMESTEP DURING INTEGRATION /1E+09/:INITIAL TIMESTEP : /1E-07/:SMALLEST ACCEPTABLE TIMESTEP : /1E-07/:DIC>DIC> save exa3 YDIC>DIC> set-inter --OK---DIC>DIC> CPU time 4 seconds


SYS:SYS:SYS:SYS:SYS:SYS: @@ darken_run.DCMSYS:SYS: @@SYS: @@ ENTER THE DICTRA MONITORSYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> @@DIC> @@ READ SETUP FROM FILE AND START SIMULATIONDIC> @@DIC> read exa3 OKDIC>DIC> sim Automatic start values will be set Old start values kept Automatic start values will be set Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: C = .0215326239970656 FE = .963089414810838 SI = .0369105851891616 TOTAL SIZE OF SYSTEM: .05 [m] U-FRACTION IN SYSTEM: C = .0215326239970656 FE = .963089414810838 SI = .0369105851891616 TOTAL SIZE OF SYSTEM: .05 [m] 4 GRIDPOINT(S) ADDED TO CELL #1 REGION: AUSTENITE

TIME = 0.10000000E-06 DT = 0.10000000E-06 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = .0215326239970656 FE = .963089414810838 SI = .0369105851891616 TOTAL SIZE OF SYSTEM: .05 [m]


TIME = 0.10010000E-03 DT = 0.10000000E-03 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = .0215326239970656 FE = .963089414810838 SI = .0369105851891616 TOTAL SIZE OF SYSTEM: .05 [m]


TIME = 0.40010010 DT = 0.40000000 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = .0215326239970656 FE = .963089414810838 SI = .0369105851891616 TOTAL SIZE OF SYSTEM: .05 [m]


TIME = 456.31520 DT = 455.91510 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = .0215326239970656 FE = .963089414810838 SI = .0369105851891616 TOTAL SIZE OF SYSTEM: .05 [m]


TIME = 1368.1454 DT = 911.83019 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = .0215326239970656 FE = .963089414810838 SI = .0369105851891616 : : :

: TIME = 0.79122461E+10 DT = 0.10000000E+10 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = .0215326240027813 FE = .963086233445113 SI = .0369137665548873 TOTAL SIZE OF SYSTEM: .05 [m]


TIME = 0.89122461E+10 DT = 0.10000000E+10 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = .0215326240030588 FE = .963086233445112 SI = .0369137665548873 TOTAL SIZE OF SYSTEM: .05 [m]


TIME = 0.99122461E+10 DT = 0.10000000E+10 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = .0215326240033722 FE = .963086233445113 SI = .0369137665548873 TOTAL SIZE OF SYSTEM: .05 [m]


TIME = 0.10000000E+11 DT = 87753939. SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = .0215326240033722 FE = .963086233445113 SI = .0369137665548873 TOTAL SIZE OF SYSTEM: .05 [m]

MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE DELETING TIME-RECORD FOR TIME 0.0000000 DELETING TIME-RECORD FOR TIME 0.10000000E-06 DELETING TIME-RECORD FOR TIME 0.10010000E-03 DELETING TIME-RECORD FOR TIME 0.40010010 DELETING TIME-RECORD FOR TIME 456.31520 DELETING TIME-RECORD FOR TIME 1368.1454 DELETING TIME-RECORD FOR TIME 3191.8058 DELETING TIME-RECORD FOR TIME 6839.1266 DELETING TIME-RECORD FOR TIME 14133.768 DELETING TIME-RECORD FOR TIME 28723.051 DELETING TIME-RECORD FOR TIME 57901.617 DELETING TIME-RECORD FOR TIME 116258.75 DELETING TIME-RECORD FOR TIME 232973.01 DELETING TIME-RECORD FOR TIME 466401.54 DELETING TIME-RECORD FOR TIME 933258.60 DELETING TIME-RECORD FOR TIME 1866972.7 DELETING TIME-RECORD FOR TIME 3734401.0 DELETING TIME-RECORD FOR TIME 7469257.4 DELETING TIME-RECORD FOR TIME 14938970. DELETING TIME-RECORD FOR TIME 29878396. DELETING TIME-RECORD FOR TIME 59757248. DELETING TIME-RECORD FOR TIME 0.11951495E+09 DELETING TIME-RECORD FOR TIME 0.23903036E+09 DELETING TIME-RECORD FOR TIME 0.47806117E+09 DELETING TIME-RECORD FOR TIME 0.95612280E+09 DELETING TIME-RECORD FOR TIME 0.19122461E+10 DELETING TIME-RECORD FOR TIME 0.29122461E+10 DELETING TIME-RECORD FOR TIME 0.39122461E+10 DELETING TIME-RECORD FOR TIME 0.49122461E+10 DELETING TIME-RECORD FOR TIME 0.59122461E+10 DELETING TIME-RECORD FOR TIME 0.69122461E+10 DELETING TIME-RECORD FOR TIME 0.79122461E+10 DELETING TIME-RECORD FOR TIME 0.89122461E+10

KEEPING TIME-RECORD FOR TIME 0.99122461E+10 AND FOR TIME 0.10000000E+11 WORKSPACE RECLAIMEDDIC>DIC> set-inter --OK---DIC>DIC> CPU time 15 seconds


SYS:

SYS:SYS:SYS:SYS: @@ darken_plot.DCMSYS:SYS: @@SYS: @@ ENTER THE DICTRA MODULE AND SPECIFY THE STORE-RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exa3 OKDIC>DIC> @@DIC> @@ ENTER THE DICTRA POST PROCESSORDIC> @@DIC> post


POST-1:POST-1: @@POST-1: @@ PLOT THE CONCENTRATION PROFILE FOR Si AT TIMES 0, 1E5, 1123200, 1E7,POST-1: @@ 1E8, 1E9 AND 1E10 SPOST-1: @@POST-1: @@ SET DISTANCE IN SYSTEM AS X-AXIS, WEIGHT-% SI ON Y-AXIS AND SPECIFYPOST-1: @@ FOR WHICH SIMULATION TIMES WE SHALL PLOT THE PROFILES.POST-1: @@POST-1: set-diagram-axis x distance global INFO: Distance is set as independent variablePOST-1: set-diagram-axis y weight-percent siPOST-1: set-plot-condition time 0 1E5 1123200 1e7 1E8 1E9 1E10POST-1:POST-1: @@POST-1: @@ PLOT THE DIAGRAMPOST-1: @@POST-1: set-titleTITLE : Figure a3.1POST-1:POST-1: plot SCREEN

POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1: @@POST-1: @@ PLOT THE CONCENTRATION PROFILES FOR CPOST-1: @@POST-1: @@ WE ONLY NEED TO CHANGE Y-AXISPOST-1: @@POST-1: set-diagram-axis y w-p cPOST-1: set-title Figure a3.2POST-1: plot SCREEN

POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1: @@POST-1: @@ COMPARE WITH DARKENS EXPERIMENTSPOST-1: @@

POST-1: append_experimental_data yes exa3.exp 0; 1POST-1:POST-1: set-plot-condition time 1123200POST-1:POST-1: s-s-sAXIS (X, Y OR Z) : yAUTOMATIC SCALING (Y OR N) /N/: nMIN VALUE : 0.25MAX VALUE : 0.75POST-1:POST-1: set-title Figure a3.3POST-1: plot SCREEN

POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1: set-inter --OK---POST-1: CPU time 1 seconds


0

0.5

1.0

1.5

2.0

2.5

3.0

3.5

4.0

WE

IGH

T-P

ER

CE

NT

SI

0 5 10 15 20 25 30 35 40 45 5010-3

DISTANCE

DICTRA (2014-06-04:09.38.10) :Figure a3.1TIME = 0,100000,1123200,1E+07,1E+08,1E+09,1E+10

CELL #1


0.30

0.35

0.40

0.45

0.50

0.55

0.60

0.65

WE

IGH

T-P

ER

CE

NT

C

0 5 10 15 20 25 30 35 40 45 5010-3

DISTANCE

DICTRA (2014-06-04:09.38.10) :Figure a3.2TIME = 0,100000,1123200,1E+07,1E+08,1E+09,1E+10

CELL #1


0.25

0.30

0.35

0.40

0.45

0.50

0.55

0.60

0.65

0.70

0.75

WE

IGH

T-P

ER

CE

NT

C

0 5 10 15 20 25 30 35 40 45 5010-3

DISTANCE

13 days at T = 1323K

3.80 wt%

L.S. Darken: Trans. AIME 180(1949)430-438

DICTRA (2014-06-04:09.38.10) :Figure a3.3TIME = 1123200

CELL #1

Example a4

Carburization of a binary Fe-C alloy

1E-4

T = 1200 K

FCC

●● ● ●● ●●

(Comparison with an analytical erf-solution)

X(C) = 0.03

X(C) = 0.005


SYS:SYS:SYS:SYS:SYS:SYS: @@ exa4_setup.DCMSYS:SYS: @@-----------------------------------------------------------------------------SYS: @@ THIS IS A SIMPLE BINARY SIMULATION WHITH JUST ONE SINGLE PHASE REGION.SYS: @@ WE WILL COMPARE OUR NUMERICAL SIMULATION WITH AN ANALYTICAL ERF-SOLUTION.SYS: @@ FOR THIS REASON WE HAVE CREATED A SPECIAL DATABASE ERF.TDB IN WHICHSYS: @@ THE DIFFUSION COEFFICIENT IS SET TO A CONCENTRATION INDEPENDENT VALUE.SYS: @@-----------------------------------------------------------------------------SYS: @@SYS:SYS: @@SYS: @@ READ DATA FROM DATABASESSYS: @@SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7: sw ptern Current database: TCS Public Ternary Alloys TDB v1.3

VA DEFINEDTDB_PTERN: def-system fe,c FE C DEFINEDTDB_PTERN: rej-ph * LIQUID:L FCC_A1 BCC_A2 HCP_A3 GRAPHITE CEMENTITE M7C3 M23C6 V3C2 REJECTEDTDB_PTERN: rest-ph fcc FCC_A1 RESTOREDTDB_PTERN: get REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’Alan Dinsdale, SGTE Data for Pure Elements, Calphad Vol 15(1991) p 317 -425, also in NPL Report DMA(A)195 Rev. August 1990’ ’P. Gustafson, Scan. J. Metall. vol 14, (1985) p 259-267 TRITA 0237 (1984); C-FE’ -OK-TDB_PTERN:TDB_PTERN: append user exa4.TDB Current database: User defined DatabaseThis database does not support the DATABASE_INFORMATION command

VA DEFINEDTDB_APP: def-system fe,c FE C DEFINEDTDB_APP: rej-ph * FCC_A1 REJECTEDTDB_APP: rest-ph fcc FCC_A1 RESTOREDTDB_APP: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....

-OK-TDB_APP:TDB_APP: @@TDB_APP: @@ GOTO DICTRA MODULE AND SETUP THE PROBLEMTDB_APP: @@TDB_APP: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> @@DIC> @@ ENTER GLOBAL CONDITION TDIC> @@DIC> set-cond glob T 0 1200; * N

DIC>DIC> @@DIC> @@ ENTER REGION steelDIC> @@DIC> enter-regionREGION NAME : steelDIC>DIC> @@DIC> @@ ENTER GRIDDIC> @@ CARBON WILL ENTER THE SYSTEM FROM THE LOWER BOUNDARY AND CONSEQUENTLYDIC> @@ WE REUIRE MORE POINTS AT THAT BOUNDARY. FOR THIS REASON WE USE ADIC> @@ GEOMETRIC GRID IN THIS CASE.DIC> @@DIC> enter-gridREGION NAME : /STEEL/: steelWIDTH OF REGION /1/: 1E-4TYPE /LINEAR/: geometricNUMBER OF POINTS /50/: 32VALUE OF R IN THE GEOMETRICAL SERIE : 1.11DIC>DIC> @@DIC> @@ ENTER PHASE INTO REGIONDIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: actREGION NAME : /STEEL/: steelPHASE TYPE /MATRIX/: matrixPHASE NAME: /NONE/: fcc#1DIC>DIC>DIC> @@DIC> @@ INITIAL COMPOSITION IN FCC-PHASEDIC> @@DIC> enter-compositionREGION NAME : /STEEL/: steelPHASE NAME: /FCC_A1/: fcc#1COMPOSITION TYPE /MOLE_FRACTION/: mole-fractionPROFILE FOR /C/: cTYPE /LINEAR/: linearVALUE OF FIRST POINT : 0.005VALUE OF LAST POINT : /5E-3/: 0.005DIC>DIC>DIC> @@DIC> @@ SET A FIX COMPOSITION AS BOUNDARY VALUEDIC> @@DIC> set-condition

GLOBAL OR BOUNDARY CONDITION /GLOBAL/: boundaryBOUNDARY /LOWER/: lowerCONDITION TYPE /CLOSED_SYSTEM/: state-variable-valueState variable expression #1 : /N=1/: n=1State variable expression #2 : x(c)=0.03DIC>DIC>DIC> @@DIC> @@ SET SIMULATION TIMEDIC> @@

DIC> set-simulation-timeEND TIME FOR INTEGRATION /.1/: 100AUTOMATIC TIMESTEP CONTROL /YES/:MAX TIMESTEP DURING INTEGRATION /10/:INITIAL TIMESTEP : /1E-07/:SMALLEST ACCEPTABLE TIMESTEP : /1E-07/:DIC>DIC>DIC>DIC> save exa4 YDIC>DIC> set-inter --OK---DIC>DIC> CPU time 1 seconds


SYS:SYS:SYS:SYS:SYS:SYS: @@ exa4_run.DCMSYS:SYS: @@SYS: @@ FILE FOR RUNNING EXAMPLE a4SYS: @@SYS:SYS: @@SYS: @@ ENTER THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exa4 OKDIC>DIC> @@DIC> @@ START THE SIMULATIONDIC> @@DIC> sim Automatic start values will be set Old start values kept Automatic start values will be set Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: C = .0050251256281407 FE = 1 TOTAL SIZE OF SYSTEM: 1E-04 [m] U-FRACTION IN SYSTEM: C = .0050251256281407 FE = 1 TOTAL SIZE OF SYSTEM: 1E-04 [m] 9 GRIDPOINT(S) ADDED TO CELL #1 REGION: STEEL

TIME = 0.10000000E-06 DT = 0.10000000E-06 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = .00508348834679687 FE = 1 TOTAL SIZE OF SYSTEM: 1E-04 [m]

CPU time used in timestep 0 seconds 1 GRIDPOINT(S) ADDED TO CELL #1 REGION: STEEL








CPU time used in timestep 0 seconds : : :

:

TIME = 52.281222 DT = 10.000000 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = .0111746120989673 FE = 1 TOTAL SIZE OF SYSTEM: 1E-04 [m]











MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE DELETING TIME-RECORD FOR TIME 0.0000000 DELETING TIME-RECORD FOR TIME 0.10000000E-06 DELETING TIME-RECORD FOR TIME 0.10010000E-03 DELETING TIME-RECORD FOR TIME 0.12105107E-01 DELETING TIME-RECORD FOR TIME 0.36115121E-01 DELETING TIME-RECORD FOR TIME 0.84135150E-01 DELETING TIME-RECORD FOR TIME 0.18017521 DELETING TIME-RECORD FOR TIME 0.37225532 DELETING TIME-RECORD FOR TIME 0.75641555 DELETING TIME-RECORD FOR TIME 1.5247360 DELETING TIME-RECORD FOR TIME 3.0613769 DELETING TIME-RECORD FOR TIME 6.1346588 DELETING TIME-RECORD FOR TIME 12.281222 DELETING TIME-RECORD FOR TIME 22.281222 DELETING TIME-RECORD FOR TIME 32.281222 DELETING TIME-RECORD FOR TIME 42.281222 DELETING TIME-RECORD FOR TIME 52.281222 DELETING TIME-RECORD FOR TIME 62.281222 DELETING TIME-RECORD FOR TIME 72.281222 DELETING TIME-RECORD FOR TIME 82.281222



SYS:

SYS:SYS:SYS:SYS: @@ exa4_plot.DCMSYS:SYS: @@SYS: @@ FILE FOR GENERATING GRAPHICAL OUTPUT FOR EXAMPLE exa4SYS: @@SYS:SYS: @@SYS: @@ GO TO THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exa4 OKDIC>DIC> @@DIC> @@ GO TO THE POST PROCESSORDIC> @@DIC> post


POST-1:POST-1: @@POST-1: @@ PLOTT A COMPOSITION PROFILEPOST-1: @@POST-1: s-d-a x distance global INFO: Distance is set as independent variablePOST-1: s-d-a y x(c)POST-1: s-p-c time 25POST-1:POST-1: @@POST-1: @@ ENTER THE ANALYTICAL SOLUTION, CALLED ERFSOLPOST-1: @@POST-1: enter-symbolFunction or table /FUNCTION/: functionNAME: erfsolFUNCTION: 0.03-0.025*erf(gd/sqrt(4*dc(fcc,c,c,fe)*25));POST-1:POST-1: @@POST-1: @@ COMPARE THE ANALYTICAL AND NUMERICAL SOLUTIONSPOST-1: @@POST-1: enter-symbolFunction or table /FUNCTION/: tableNAME: aaaVariable(s) x(c) erfsolPOST-1:POST-1: s-d-a y aaaCOLUMN NUMBER /*/: 1 2POST-1:POST-1: set-axis-textAXIS (X, Y OR Z) : yAUTOMATIC AXIS TEXT (Y OR N) /N/: nAXIS TEXT : Mole-fraction CPOST-1:POST-1: plot SCREEN

POST-1:POST-1:

POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: @@POST-1: @@ PLOT THE DIFFERENCEPOST-1: @@POST-1: enter func diff=x(c)-erfsol;POST-1: s-d-a y diffPOST-1: s-s-s y n -1e-2 1e-2POST-1:POST-1: plot SCREEN

POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: set-interactive --OK---POST-1: CPU time 1 seconds


5

10

15

20

25

30

10-3

Mol

e-fr

actio

n C

0 1 2 3 4 5 6 7 8 9 1010-5

DISTANCE

DICTRA (2014-06-04:09.38.25) :TIME = 25

CELL #1


-10

-8

-6

-4

-2

0

2

4

6

8

10

10-3

FU

NC

TIO

N D

IFF

0 1 2 3 4 5 6 7 8 9 1010-5

DISTANCE

DICTRA (2014-06-04:09.38.25) :TIME = 25

CELL #1

Example a5

Carburization of a binary Fe-C alloy

3E-3

T = 1173 K

FCC

●● ● ●● ●●

(A surface reaction controls the flux of C at the surface)

0.15% C

J = - 8.25E-9 a - 0.64C C( )surf


SYS:SYS:SYS:SYS:SYS:SYS: @@ exa5_setup.DCMSYS:SYS: @@-----------------------------------------------------------------------------SYS: @@ SIMULATION OF CARBURIZATION OF A BINARY FE - 0.15 WT% C ALLOY.SYS: @@ A MIXTURE OF 40% N2 AND 60% CRACKED METHANOL WAS USED AS CARRIER GAS.SYS: @@ THE CARBURIZING "CARBON POTENTIAL" IN THE GAS IS 0.85 WT%.SYS: @@ A SURFACE REACTION CONTROLES THE FLUX OF C AT THE SURFACE.SYS: @@-----------------------------------------------------------------------------SYS:SYS: @@SYS: @@ GOTO DATABASE AND READ THERMODYNAMIC AND KINETIC DATA.SYS: @@SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7: sw ptern Current database: TCS Public Ternary Alloys TDB v1.3

VA DEFINEDTDB_PTERN: def-sys fe,c FE C DEFINEDTDB_PTERN: rej-ph * LIQUID:L FCC_A1 BCC_A2 HCP_A3 GRAPHITE CEMENTITE M7C3 M23C6 V3C2 REJECTEDTDB_PTERN: rest-ph fcc graphite FCC_A1 GRAPHITE RESTOREDTDB_PTERN: get REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’Alan Dinsdale, SGTE Data for Pure Elements, Calphad Vol 15(1991) p 317 -425, also in NPL Report DMA(A)195 Rev. August 1990’ ’P. Gustafson, Scan. J. Metall. vol 14, (1985) p 259-267 TRITA 0237 (1984); C-FE’ -OK-TDB_PTERN:@?TDB_PTERN: append Use one of these databases

TCFE7 = TCS Steels/Fe-Alloys Database v7.0 TCFE6 = TCS Steels/Fe-Alloys Database v6.2 TCFE5 = TCS Steels/Fe-Alloys Database v5.0 TCFE4 = TCS Steels/Fe-Alloys Database v4.1 TCFE3 = TCS Steels/Fe-Alloys Database v3.1 TCFE2 = TCS Steels/Fe-Alloys Database v2.1 TCFE1 = TCS Steels/Fe-Alloys Database v1.0 TCNI6 = TCS Ni-Alloys Database v6.0 TCNI5 = TCS Ni-Alloys Database v5.1 TCNI4 = TCS Ni-Alloys Database v4.0 TCNI1 = TCS Ni-Alloys Database v1.3 TCAL2 = TCS Al-Alloys Database v2.1 TCAL1 = TCS Al-Alloys Database v1.2 TCMG2 = TCS Mg-Alloys Database v2.0 TCMG1 = TCS Mg-Alloys Database v1.1

SSOL5 = SGTE Alloy Solutions Database v5.0 SSOL4 = SGTE Alloy Solutions Database v4.9f SSOL2 = SGTE Alloy Solutions Database v2.1 SSUB5 = SGTE Substances Database v5.1 SSUB4 = SGTE Substances Database v4.1 SSUB3 = SGTE Substances Database v3.3 SSUB2 = SGTE Substances Database v2.2 SNOB3 = SGTE Nobel Metal Alloys Database v3.1 SNOB1 = SGTE Nobel Metal Alloys Database v1.2 STBC2 = SGTE Thermal Barrier Coating TDB v2.2 STBC1 = SGTE Thermal Barrier Coating TDB v1.1 SALT1 = SGTE Molten Salts Database v1.2 SNUX6 = SGTE In-Vessel Nuclear Oxide TDB v6.2 SEMC2 = TC Semi-Conductors Database v2.1 SLAG3 = TCS Fe-containing Slag Database v3.2 SLAG2 = TCS Fe-containing Slag Database v2.2 SLAG1 = TCS Fe-containing Slag Database v1.2 TCOX5 = TCS Metal Oxide Solutions Database v5.1 TCOX4 = TCS Metal Oxide Solutions Database v4.1 ION3 = TCS Ionic Solutions Database v3.0 ION2 = TCS Ionic Solutions Database v2.6 ION1 = TCS Ionic Solutions Database v1.5 NOX2 = NPL Oxide Solutions Database v2.1 NSLD2 = NPL Solder Alloys Database v2.3 TCSLD1 = TCS Solder Alloys Database v1.1 TCMP2 = TCS Materials Processing Database v2.5 TCES1 = TCS Combustion/Sintering Database v1.1 TCSC1 = TCS Super Conductor Database v1.0 TCFC1 = TCS SOFC Database v1.0 TCNF2 = TCS Nuclear Fuels Database v2.1b NUMT2 = TCS Nuclear Materials Database v2.1 NUOX4 = TCS Nuclear Oxides Database v4.2 NUTO1 = TCS U-Zr-Si Ternary Oxides TDB v1.1 NUTA1 = TCS Ag-Cd-In Ternary Alloys TDB v1.1 NUCL10 = ThermoData NUCLEA Alloys-oxides TDB v10.2 MEPH11 = ThermoData MEPHISTA Nuclear Fuels TDB v11 TTNI8 = TT Ni-Alloys Database v8.3 TTNI7 = TT Ni-Alloys Database v7.4 TTNI6 = TT Ni-Alloys Database v6.3 TTNI5 = TT Ni-Alloys Database v5.2 TTNF5 = TT NiFe-Alloys Database v5.0 TTTI3 = TT Ti-Alloys Database v3.1 TTTI2 = TT Ti-Alloys Database v2.1 TTTIAL = TT TiAl-Alloys Database v1.1 TTAL8 = TT Al-Alloys Database v8.1 TTAL7 = TT Al-Alloys Database v7.1 TTAL6 = TT Al-Alloys Database v6.1 TTAL5 = TT Al-Alloys Database v5.1 TTAL4 = TT Al-Alloys Database v4.1 TTAL3 = TT Al-Alloys Database v3.1 TTMG5 = TT Mg-Alloys Database v5.1 TTMG4 = TT Mg-Alloys Database v4.2 TTMG3 = TT Mg-Alloys Database v3.1 TTMG2 = TT Mg-Alloys Database v2.1 TTZR1 = TT Zr-Alloys Database v1.1 TCAQ2 = TCS Aqueous Solution Database v2.7 AQS2 = TGG Aqueous Solution Database v2.5 GCE2 = TGG Geochemical/Environmental TDB v2.3 CCC1 = CCT Cemented Carbides Database v1.0 PURE5 = SGTE Unary (Pure Elements) TDB v5.1 PSUB = TCS Public Pure Substances TDB v1.2 PBIN = TCS Public Binary Alloys TDB v1.2 PTERN = TCS Public Ternary Alloys TDB v1.3 PKP = Kaufman Binary Alloys TDB v1.1 PCHAT = Chatenay-Malabry Binary Alloys TDB v1.1 PG35 = G35 Binary Semi-Conductors TDB v1.2 PION = TCS Public Ionic Solutions TDB v1.1 PAQ2 = TCS Public Aqueous Soln (SIT) TDB v2.4 PAQS2 = TCS Public Aqueous Soln (HKF) TDB v2.4 PGEO = Saxena Pure Minerals Database v1.2 MOB2 = TCS Alloys Mobility Database v2.4 MOB1 = TCS Alloys Mobility Database v1.3 MOBFE1 = TCS Steels/Fe-Alloys Mobility Database v1.0 MOBFE2 = TCS Steels/Fe-Alloys Mobility Database v2.0

MOBNI2 = TCS Ni-Alloys Mobility Database v2.4 MOBNI1 = TCS Ni-Alloys Mobility Database v1.0 MOBAL3 = TCS Al-Alloys Mobility Database v3.0 MOBAL2 = TCS Al-Alloys Mobility Database v2.0 MOBAL1 = TCS Al-Alloys Mobility Database v1.0 MOBTI1 = TCS Ti-Alloys Mobility Database v1.0 BISH = Bishop Dilute Al-Alloys MDB v1.0 OIKA = Oikawa Dilute Fe-Alloys MDB v1.0 PFRIB = Fridberg Dilute Fe-Alloys MDB v1.0 USER = User defined Database

DATABASE NAME /PTERN/: pfri Current database: Fridberg Dilute Fe-Alloys MDB v1.0

FE VA DEFINEDAPP: def-sys fe,c FE C DEFINEDAPP: rej-ph * BCC_A2 FCC_A1 REJECTEDAPP: rest-ph fcc graph *** GRAPH INPUT IGNORED FCC_A1 RESTOREDAPP: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS .... -OK-APP:@?APP: @@APP: @@ GOTO THE DICTRA MONITOR TO SETUP THE INITIAL STATE OF THE SPECIMENAPP: @@APP: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINED *** ENTERING GRAPHITE AS A DIFFUSION NONE PHASEDIC>DIC> set-cond glob T 0 1173; * N

DIC>DIC> @@DIC> @@ SELECT REFERENCE STATE FOR THE C ACTIVITYDIC> @@DIC> set-ref-stateComponent: cReference state: graphTemperature /*/: *Pressure /100000/: 1e5DIC>DIC> @@DIC> @@ ENTER REGION ETC.DIC> @@DIC> enter-regionREGION NAME : steelDIC>DIC> enter-gridREGION NAME : /STEEL/: steelWIDTH OF REGION /1/: 3E-3TYPE /LINEAR/: geoNUMBER OF POINTS /50/: 60VALUE OF R IN THE GEOMETRICAL SERIE : 1.11DIC>DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: actREGION NAME : /STEEL/: steelPHASE TYPE /MATRIX/: matrixPHASE NAME: /NONE/: fcc#1DIC>DIC> enter-compositionREGION NAME : /STEEL/: steelPHASE NAME: /FCC_A1/: fcc#1

COMPOSITION TYPE /MOLE_FRACTION/: w-pPROFILE FOR /C/: cTYPE /LINEAR/: linVALUE OF FIRST POINT : 0.15VALUE OF LAST POINT : /0.15/: 0.15DIC>DIC> @@DIC> @@ NOW SET BOUNDARY CONDITIONS. WE ARE ONLY INTERESTED IN THEDIC> @@ SURFACE REGION IT IS THUS ENOUGH TO SET CONDITIONS AT I.E.DIC> @@ THE LOWER BOUNDARY.DIC> @@DIC>DIC> @@DIC> @@ Specify the activity flux function which controls the uptake of C.DIC> @@DIC> @@ The functions f and g and the parameter N has to be specified.DIC> @@ k kDIC> @@DIC> @@ NDIC> @@ J V = f (variables)*(ACTIVITY -g (variables)) (1)DIC> @@ k m k k kDIC> @@DIC> @@ f and g in equation 1 is the mass-transfer coefficient andDIC> @@ k kDIC> @@ the activity of k in the gas respectively. ACTIVITY in eq. 1 meansDIC> @@ the actual activity of species k at the surface.DIC> @@DIC>DIC> @@DIC> @@ The main carburizing reaction for our atmosphere is:DIC> @@DIC> @@ CO + H -> C + H O (I)DIC> @@ 2 <- - 2DIC> @@DIC> @@ Following Sproge and Ågren (J. Heat Treating, Vol. 6, No1, 1988 pp. 9-19)DIC> @@ we may callculate the mass-transfer coefficient for carbon, f inDIC> @@ eq. 1 above by means of eq. 3,4 and 12 in Sproges and Ågrens paper.DIC> @@DIC> @@DIC> @@ A * K * P * sqrt( P )DIC> @@ I CO HDIC> @@ 2DIC> @@ f = ----------------------------- / gamma (2)DIC> @@ a + B * K * P * sqrt( P )DIC> @@ C I CO HDIC> @@ 2DIC> @@DIC> @@ K is the equilibrium constant for reaction (I)DIC> @@ IDIC> @@DIC> @@ A and B are constants defined in Sproges and Ågrens paper. gammaDIC> @@ is the activity coefficient for carbon in the steel.DIC> @@DIC> @@ We will here assume a constant value for P * sqrt( P ) = 0.14DIC> @@ CO HDIC> @@ 2DIC> @@ The carbon activity in the gas will thus be controlled by the partialDIC> @@ pressure of water as can be understood from reaction (I).DIC> @@DIC> @@ We will here assume that the carbon activity, a of the gas is 0.64DIC> @@ CDIC> @@ which corresponds to a carburizing "carbon potential" of 0.85 wt%.DIC> @@DIC> @@ In this way we may calculate f to 8.25E-9 mol/s.DIC> @@DIC>DIC> set-cond

GLOBAL OR BOUNDARY CONDITION /GLOBAL/: boundBOUNDARY /LOWER/: lowerCONDITION TYPE /CLOSED_SYSTEM/: activity_flux_function ENTER THE EXPRESSION AS: N J V = f (variables)*(ACTIVITY -g (variables))

k m k k k FLUX OF FCC_A1,CLOW TIME LIMIT /0/: 0f(T,P,TIME)= -8.25E-9;HIGH TIME LIMIT /*/: *ANY MORE RANGES /N/: NN /1/: 1LOW TIME LIMIT /0/: 0g(T,P,TIME)= 0.64;HIGH TIME LIMIT /*/: *ANY MORE RANGES /N/: NDIC>DIC> @@DIC> @@ Specify simulation time ...DIC> @@DIC> set-simulation-timeEND TIME FOR INTEGRATION /.1/: 18000AUTOMATIC TIMESTEP CONTROL /YES/:MAX TIMESTEP DURING INTEGRATION /1800/:INITIAL TIMESTEP : /1E-07/:SMALLEST ACCEPTABLE TIMESTEP : /1E-07/:DIC>DIC> @@DIC> @@ Save the setup on fileDIC> @@DIC> Save exa5 YDIC>DIC> set-inter --OK---DIC> CPU time 1 seconds


SYS:SYS:SYS:SYS:SYS:SYS: @@ exa5_run.DCMSYS:SYS: @@SYS: @@ FILE FOR RUNNING EXAMPLE a5SYS: @@SYS:SYS: @@SYS: @@ ENTER THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exa5 OKDIC>DIC> @@DIC> @@ Start the simulationDIC> @@DIC> sim Automatic start values will be set Old start values kept Automatic start values will be set Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: C = .00698495916383108 FE = 1 TOTAL SIZE OF SYSTEM: .003 [m] U-FRACTION IN SYSTEM: C = .00698495916383108 FE = 1 TOTAL SIZE OF SYSTEM: .003 [m] 9 GRIDPOINT(S) ADDED TO CELL #1 REGION: STEEL

TIME = 0.10000000E-06 DT = 0.10000000E-06 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = .00698495916398348 FE = 1 TOTAL SIZE OF SYSTEM: .003 [m]

CPU time used in timestep 0 seconds 1 GRIDPOINT(S) ADDED TO CELL #1 REGION: STEEL





TIME = 0.10096066 DT = 0.67240376E-01 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = .00698511164474948 FE = 1 TOTAL SIZE OF SYSTEM: .003 [m]


TIME = 0.23544142 DT = 0.13448075 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = .00698531295147521 FE = 1 TOTAL SIZE OF SYSTEM: .003 [m]


: U-FRACTION IN SYSTEM: C = .0103139278886737 FE = 1 TOTAL SIZE OF SYSTEM: .003 [m]











MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE DELETING TIME-RECORD FOR TIME 0.0000000 DELETING TIME-RECORD FOR TIME 0.10000000E-06 DELETING TIME-RECORD FOR TIME 0.10010000E-03 DELETING TIME-RECORD FOR TIME 0.33720288E-01 DELETING TIME-RECORD FOR TIME 0.10096066 DELETING TIME-RECORD FOR TIME 0.23544142 DELETING TIME-RECORD FOR TIME 0.50440292 DELETING TIME-RECORD FOR TIME 1.0423259 DELETING TIME-RECORD FOR TIME 2.1181719 DELETING TIME-RECORD FOR TIME 4.2698640 DELETING TIME-RECORD FOR TIME 8.5732480 DELETING TIME-RECORD FOR TIME 17.180016 DELETING TIME-RECORD FOR TIME 34.393552 DELETING TIME-RECORD FOR TIME 68.820625 DELETING TIME-RECORD FOR TIME 137.67477 DELETING TIME-RECORD FOR TIME 275.38306 DELETING TIME-RECORD FOR TIME 550.79964 DELETING TIME-RECORD FOR TIME 1101.6328 DELETING TIME-RECORD FOR TIME 2203.2991 DELETING TIME-RECORD FOR TIME 4003.2991 DELETING TIME-RECORD FOR TIME 5803.2991 DELETING TIME-RECORD FOR TIME 7603.2991 DELETING TIME-RECORD FOR TIME 9403.2991 DELETING TIME-RECORD FOR TIME 11203.299 DELETING TIME-RECORD FOR TIME 13003.299 DELETING TIME-RECORD FOR TIME 14803.299

KEEPING TIME-RECORD FOR TIME 16603.299 AND FOR TIME 18000.000 WORKSPACE RECLAIMEDDIC>DIC> set-inter --OK---DIC>DIC> CPU time 6 seconds


SYS:

SYS:SYS:SYS:SYS: @@ exa5_plot.DCMSYS:SYS: @@SYS: @@ FILE FOR GENERATING GRAPHICAL OUTPUT FOR EXAMPLE a5SYS: @@SYS:SYS: @@SYS: @@ GO TO THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exa5 OKDIC>DIC> @@DIC> @@ ENTER THE POST PROCESSORDIC> @@DIC> post


POST-1:POST-1: @@POST-1: @@ PLOT SOME DIFFERENT CONCENTRATION PROFILES.POST-1: @@POST-1: s-d-a x dist glo INFO: Distance is set as independent variablePOST-1: s-d-a y w-p cPOST-1: s-p-c time 100 1000 5000 18000POST-1:POST-1: plot SCREEN

POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: @@POST-1: @@ PLOT THE VARIATION OF THE C ACTIVITY AT THE SURFACEPOST-1: @@POST-1: s-d-a y acr(c)POST-1:POST-1: s-d-a x time INFO: Time is set as independent variablePOST-1:POST-1: s-p-cCONDITION /TIME/: interfaceINTERFACE : firstPOST-1:POST-1: plot SCREEN

POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: @@POST-1: @@ LETS HAVE A LOGARITHMIC SCALE ON THE X-AXIS

POST-1: @@POST-1: set-axis-typeAXIS (X, Y OR Z) : xAXIS TYPE /LINEAR/: logarithmicPOST-1:POST-1: s-s-s x n 0.001 2e4POST-1:POST-1: plot SCREENPOST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: @@POST-1: @@ PLOT THE AVERAGE WEIGHT FRACTION OF C IN THE SPECIMENPOST-1: @@POST-1: s-d-a y iww(c)POST-1:POST-1: set-ax-tyAXIS (X, Y OR Z) : xAXIS TYPE /LINEAR/: linearPOST-1:POST-1: plot SCREEN

POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1:POST-1: set-inter --OK---POST-1: CPU time 1 seconds


0.1

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DICTRA (2014-06-04:09.38.45) :TIME = 100,1000,5000,18000

CELL #1


0

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)

0 2 4 6 8 10 12 14 16 18103

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DICTRA (2014-06-04:09.38.45) :"FIRST" INTERFACE OF SYSTEM

CELL #1


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0 2 4 6 8 10 12 14 16 18 20103

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DICTRA (2014-06-04:09.38.45) :

CELL #1

x2E-2 1E-2

FCC

ACR(C) = 0.9

ACR(C) = 0.00001

1273 K

Example a6

C - diffusion through a tube wall


SYS:SYS:SYS:SYS:SYS:SYS: @@ setup.DCMSYS:SYS: @@---------------------------------------------------------------------SYS: @@ A SIMPLE PERHAPS NOT VERY REALISTIC EXAMPLE ON DIFFUSION THROUGH ASYS: @@ TUBE WALL. THE TUBE-MATERIAL IS AN FE-0.6%MN-0.7%SI-0.05%C ALLOY. ONSYS: @@ THE INSIDE WALL A CARBON ACTIVITY OF 0.9 IS MAINTAINED WHEREAS ONSYS: @@ THE OUTSIDE THE C-ACTIVITY IS VERY LOW. THIS EXAMPLE DEMONSTRATESSYS: @@ THE USE OF THE COMMAND "SET-FIRST-INTERFACE" AS WELL AS THE US OFSYS: @@ "MIXED" BOUNDARY CONDITIONS.SYS: @@---------------------------------------------------------------------SYS:SYS: @@SYS: @@ GO TO THE DATABASE MODULESYS: @@SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ LET’S USE TCFE DATABASE FOR THERMODYNAMIC DATATDB_TCFE7: @@TDB_TCFE7: sw tcfe7TDB_TCFE7: def-sys fe si mn c FE SI MN C DEFINEDTDB_TCFE7: rej ph * all GAS:G LIQUID:L BCC_A2 FCC_A1 HCP_A3 DIAMOND_FCC_A4 GRAPHITE CEMENTITE M23C6 M7C3 M5C2 KSI_CARBIDE A1_KAPPA KAPPA FE4N_LP1 FECN_CHI LAVES_PHASE_C14 M3SI G_PHASE CR3SI FE2SI MSI M5SI3 AL4C3 FE8SI2C SIC REJECTEDTDB_TCFE7: res ph fcc,grap FCC_A1 GRAPHITE RESTOREDTDB_TCFE7: get REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’ ’P. Gustafson, Scan. J. Metall., 14 (1985), 259-267; TRITA 0237 (1984); C -FE’ ’W. Huang, Metall. Trans. A, 21A (1990), 2115-2123; TRITA-MAC 411 (Rev 1989); C-FE-MN’ ’J. Lacaze and B. Sundman, Metall. Mater. Trans. A, 22A (1991), 2211-2223; Fe-Si and Fe-Si-C’ ’W. Huang, Calphad, 13 (1989), 243-252; TRITA-MAC 388 (rev 1989); FE-MN’ ’J.E. Tibballs, SI Norway (1991) Rep. 890221-5; Mn-Si’ ’J. Miettinen and B. Hallstedt, Calphad, 22 (1998), 231-256; Fe-Si and Fe -Si-C’ ’A. Forsberg and J. Agren, J. Phase Equil., 14 (1993), 354-363; Fe-Mn-Si’ ’X.-G. Lu, M. Selleby and B. Sundman, CALPHAD, Vol. 29, 2005, pp. 68-89; Molar volumes’ ’X.-G. Lu, Thermo-Calc Software AB, Sweden,2006; Molar volumes’

’A. Markstrom, Swerea KIMAB, Sweden; Molar volumes’ ’B. Uhrenius (1993-1994), International journal of refractory metals and hard mater, Vol. 12, pp. 121-127; Molar volumes’ -OK-TDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ SWITCH TO MOBILITY DATABASE TO RETRIVE KINETIC DATATDB_TCFE7: @@TDB_TCFE7: app Use one of these databases

TCFE7 = TCS Steels/Fe-Alloys Database v7.0 TCFE6 = TCS Steels/Fe-Alloys Database v6.2 TCFE5 = TCS Steels/Fe-Alloys Database v5.0 TCFE4 = TCS Steels/Fe-Alloys Database v4.1 TCFE3 = TCS Steels/Fe-Alloys Database v3.1 TCFE2 = TCS Steels/Fe-Alloys Database v2.1 TCFE1 = TCS Steels/Fe-Alloys Database v1.0 TCNI6 = TCS Ni-Alloys Database v6.0 TCNI5 = TCS Ni-Alloys Database v5.1 TCNI4 = TCS Ni-Alloys Database v4.0 TCNI1 = TCS Ni-Alloys Database v1.3 TCAL2 = TCS Al-Alloys Database v2.1 TCAL1 = TCS Al-Alloys Database v1.2 TCMG2 = TCS Mg-Alloys Database v2.0 TCMG1 = TCS Mg-Alloys Database v1.1 SSOL5 = SGTE Alloy Solutions Database v5.0 SSOL4 = SGTE Alloy Solutions Database v4.9f SSOL2 = SGTE Alloy Solutions Database v2.1 SSUB5 = SGTE Substances Database v5.1 SSUB4 = SGTE Substances Database v4.1 SSUB3 = SGTE Substances Database v3.3 SSUB2 = SGTE Substances Database v2.2 SNOB3 = SGTE Nobel Metal Alloys Database v3.1 SNOB1 = SGTE Nobel Metal Alloys Database v1.2 STBC2 = SGTE Thermal Barrier Coating TDB v2.2 STBC1 = SGTE Thermal Barrier Coating TDB v1.1 SALT1 = SGTE Molten Salts Database v1.2 SNUX6 = SGTE In-Vessel Nuclear Oxide TDB v6.2 SEMC2 = TC Semi-Conductors Database v2.1 SLAG3 = TCS Fe-containing Slag Database v3.2 SLAG2 = TCS Fe-containing Slag Database v2.2 SLAG1 = TCS Fe-containing Slag Database v1.2 TCOX5 = TCS Metal Oxide Solutions Database v5.1 TCOX4 = TCS Metal Oxide Solutions Database v4.1 ION3 = TCS Ionic Solutions Database v3.0 ION2 = TCS Ionic Solutions Database v2.6 ION1 = TCS Ionic Solutions Database v1.5 NOX2 = NPL Oxide Solutions Database v2.1 NSLD2 = NPL Solder Alloys Database v2.3 TCSLD1 = TCS Solder Alloys Database v1.1 TCMP2 = TCS Materials Processing Database v2.5 TCES1 = TCS Combustion/Sintering Database v1.1 TCSC1 = TCS Super Conductor Database v1.0 TCFC1 = TCS SOFC Database v1.0 TCNF2 = TCS Nuclear Fuels Database v2.1b NUMT2 = TCS Nuclear Materials Database v2.1 NUOX4 = TCS Nuclear Oxides Database v4.2 NUTO1 = TCS U-Zr-Si Ternary Oxides TDB v1.1 NUTA1 = TCS Ag-Cd-In Ternary Alloys TDB v1.1 NUCL10 = ThermoData NUCLEA Alloys-oxides TDB v10.2 MEPH11 = ThermoData MEPHISTA Nuclear Fuels TDB v11 TTNI8 = TT Ni-Alloys Database v8.3 TTNI7 = TT Ni-Alloys Database v7.4 TTNI6 = TT Ni-Alloys Database v6.3 TTNI5 = TT Ni-Alloys Database v5.2 TTNF5 = TT NiFe-Alloys Database v5.0 TTTI3 = TT Ti-Alloys Database v3.1 TTTI2 = TT Ti-Alloys Database v2.1 TTTIAL = TT TiAl-Alloys Database v1.1 TTAL8 = TT Al-Alloys Database v8.1 TTAL7 = TT Al-Alloys Database v7.1 TTAL6 = TT Al-Alloys Database v6.1 TTAL5 = TT Al-Alloys Database v5.1

TTAL4 = TT Al-Alloys Database v4.1 TTAL3 = TT Al-Alloys Database v3.1 TTMG5 = TT Mg-Alloys Database v5.1 TTMG4 = TT Mg-Alloys Database v4.2 TTMG3 = TT Mg-Alloys Database v3.1 TTMG2 = TT Mg-Alloys Database v2.1 TTZR1 = TT Zr-Alloys Database v1.1 TCAQ2 = TCS Aqueous Solution Database v2.7 AQS2 = TGG Aqueous Solution Database v2.5 GCE2 = TGG Geochemical/Environmental TDB v2.3 CCC1 = CCT Cemented Carbides Database v1.0 PURE5 = SGTE Unary (Pure Elements) TDB v5.1 PSUB = TCS Public Pure Substances TDB v1.2 PBIN = TCS Public Binary Alloys TDB v1.2 PTERN = TCS Public Ternary Alloys TDB v1.3 PKP = Kaufman Binary Alloys TDB v1.1 PCHAT = Chatenay-Malabry Binary Alloys TDB v1.1 PG35 = G35 Binary Semi-Conductors TDB v1.2 PION = TCS Public Ionic Solutions TDB v1.1 PAQ2 = TCS Public Aqueous Soln (SIT) TDB v2.4 PAQS2 = TCS Public Aqueous Soln (HKF) TDB v2.4 PGEO = Saxena Pure Minerals Database v1.2 MOB2 = TCS Alloys Mobility Database v2.4 MOB1 = TCS Alloys Mobility Database v1.3 MOBFE1 = TCS Steels/Fe-Alloys Mobility Database v1.0 MOBFE2 = TCS Steels/Fe-Alloys Mobility Database v2.0 MOBNI2 = TCS Ni-Alloys Mobility Database v2.4 MOBNI1 = TCS Ni-Alloys Mobility Database v1.0 MOBAL3 = TCS Al-Alloys Mobility Database v3.0 MOBAL2 = TCS Al-Alloys Mobility Database v2.0 MOBAL1 = TCS Al-Alloys Mobility Database v1.0 MOBTI1 = TCS Ti-Alloys Mobility Database v1.0 BISH = Bishop Dilute Al-Alloys MDB v1.0 OIKA = Oikawa Dilute Fe-Alloys MDB v1.0 PFRIB = Fridberg Dilute Fe-Alloys MDB v1.0 USER = User defined Database



VA DEFINEDAPP: def-sys fe si mn c FE SI MN C DEFINEDAPP: rej ph * all BCC_A2 CEMENTITE FCC_A1 FE4N_LP1 HCP_A3 LIQUID:L REJECTEDAPP: res ph fcc FCC_A1 RESTOREDAPP: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’This parameter has not been assessed’ ’J. Agren: Scripta Met. 20(1986)1507-1510; C diff in fcc C-Fe’ ’B. Jönsson: Scand. J. Metall. 23(1994)201-208; Fe and Ni diffusion fcc Fe -Ni’ ’Bae et al.: Z. Metallkunde 91(2000)672-674; fcc Fe-Mn Mn-Ni’ ’D. Bergner et al., Defect and Diffusion Forum 66-69(1989)409. Impurity diffusion of Si in fcc Fe.’ -OK-APP:APP: @@APP: @@ ENTER THE DICTRA MONITOR WHERE WE WILL SETUP OUR PROBLEMAPP: @@

APP: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINED *** ENTERING GRAPHITE AS A DIFFUSION NONE PHASEDIC>DIC> @@DIC> @@ ENTER GLOBAL CONDITION TDIC> @@DIC> set-cond glob T 0 1273; * N

DIC>DIC> @@DIC> @@ SET REFERENCE STATE FOR CARBONDIC> @@DIC> set-ref C grap * 101325DIC>DIC> @@DIC> @@ ENTER A REGIONDIC> @@DIC> enter-region ausDIC>DIC> @@DIC> @@ ENTER DOUBLE GEOMETRIC GRID INTO THE REGIONDIC> @@DIC> enter-gridREGION NAME : /AUS/: ausWIDTH OF REGION /1/: 1e-2TYPE /LINEAR/: doubleNUMBER OF POINTS /50/: 80VALUE OF R IN THE GEOMETRICAL SERIE FOR LOWER PART OF REGION: 1.02VALUE OF R IN THE GEOMETRICAL SERIE FOR UPPER PART OF REGION: 0.98DIC>DIC> @@DIC> @@ SET GEOMETRY (1 = CYLINDER)DIC> @@DIC> enter-geoGEOMETRICAL EXPONENT /0/: 1DIC>DIC> @@DIC> @@ SET FIRST INTERFACE => TUBEDIC> @@DIC> set-first-interfaceCOORDINATE FOR FIRST INTERFACE /0/: 2e-2DIC>DIC> @@DIC> @@ ENTER ACTIVE PHASE IN REGIONDIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: actREGION NAME : /AUS/: ausPHASE TYPE /MATRIX/: matrixPHASE NAME: /NONE/: fcc_a1#1DIC>DIC> @@DIC> @@ ENTER INITIAL COMPOSITIONS INTO THE PHASEDIC> @@DIC> enter-compositionREGION NAME : /AUS/: ausPHASE NAME: /FCC_A1/: fcc#1DEPENDENT COMPONENT ? /SI/: feCOMPOSITION TYPE /MOLE_FRACTION/: w-pPROFILE FOR /C/: si lin 0.7 0.7PROFILE FOR /MN/: mn lin 0.6 0.6PROFILE FOR /SI/: c lin 5e-2 5e-2DIC>DIC> @@DIC> @@ SET BOUNDARY CONDITIONS ON BOTH LOWER AND UPPER PART OF THE REGIONDIC> @@DIC> @@ USE MIXED CONDITIONS, AN ACTIVITY CONDITION FOR C AND CLOSEDDIC> @@ SYSTEMS FOR MN AND SI.DIC> @@DIC> set-cond

GLOBAL OR BOUNDARY CONDITION /GLOBAL/: boundaryBOUNDARY /LOWER/: lowerCONDITION TYPE /CLOSED_SYSTEM/: mixedDependent substitutional element:FEDependent interstitial element:VATYPE OF CONDITION FOR COMPONENT C /ZERO_FLUX/: activityLOW TIME LIMIT /0/: 0ACR(C)(TIME)= 0.9;HIGH TIME LIMIT /*/: *ANY MORE RANGES /N/: NTYPE OF CONDITION FOR COMPONENT MN /ZERO_FLUX/: zero_fluxTYPE OF CONDITION FOR COMPONENT SI /ZERO_FLUX/: zero_fluxDIC>DIC> set-cond

GLOBAL OR BOUNDARY CONDITION /GLOBAL/: boundaryBOUNDARY /UPPER/: upperCONDITION TYPE /CLOSED_SYSTEM/: mixedDependent substitutional element:FEDependent interstitial element:VATYPE OF CONDITION FOR COMPONENT C /ZERO_FLUX/: activityLOW TIME LIMIT /0/: 0ACR(C)(TIME)= 1e-5;HIGH TIME LIMIT /*/: *ANY MORE RANGES /N/: NTYPE OF CONDITION FOR COMPONENT MN /ZERO_FLUX/: zero_fluxTYPE OF CONDITION FOR COMPONENT SI /ZERO_FLUX/: zero_fluxDIC>DIC> @@DIC> @@ SET SIMULATION TIMEDIC> @@DIC> set-simulation-timeEND TIME FOR INTEGRATION /.1/: 1e9AUTOMATIC TIMESTEP CONTROL /YES/:MAX TIMESTEP DURING INTEGRATION /100000000/:INITIAL TIMESTEP : /1E-07/:SMALLEST ACCEPTABLE TIMESTEP : /1E-07/:DIC>DIC>DIC> @@DIC> @@ SAVE ON FILEDIC> @@DIC> save exa6 yDIC>DIC> set-inter --OK---DIC>DIC> CPU time 4 seconds


SYS:SYS:SYS:SYS:SYS:SYS: @@ run.DCMSYS:SYS: @@SYS: @@ FILE FOR RUNNING exa6SYS: @@SYS:SYS: @@SYS: @@ ENTER THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exa6 OKDIC>DIC> @@DIC> @@ Start the simulationDIC> @@DIC> simulate Automatic start values will be set Old start values kept Automatic start values will be set Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: C = .00115488575879621 FE = .490055682684517 MN = .00302988813183617 SI = .00691442924890044 TOTAL SIZE OF SYSTEM: .00314159265359 [m^2] U-FRACTION IN SYSTEM: C = .00115488575879621 FE = .490055682684517 MN = .00302988813183617 SI = .00691442924890044 TOTAL SIZE OF SYSTEM: .00314159265359 [m^2]

TIME = 0.10000000E-06 DT = 0.10000000E-06 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = .00125366195461273 FE = .490055682684517 MN = .00302988813183617 SI = .00691442924890044 TOTAL SIZE OF SYSTEM: .00314159265359 [m^2]


TIME = 0.10010000E-03 DT = 0.10000000E-03 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = .00125412276132075 FE = .490055682684517 MN = .00302988813183617 SI = .00691442924890044 TOTAL SIZE OF SYSTEM: .00314159265359 [m^2]


TIME = 0.40010010 DT = 0.40000000 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = .00125480659946508 FE = .490055682684518 MN = .0030298881318363 SI = .00691442924889896 TOTAL SIZE OF SYSTEM: .00314159265359 [m^2]


TIME = 160.87016 DT = 160.47006 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = .00141028747866834 FE = .490055682684796 MN = .00302988813186367 SI = .00691442924859365 TOTAL SIZE OF SYSTEM: .00314159265359 [m^2]


TIME = 481.81028 DT = 320.94012 SUM OF SQUARES = 0.0000000 : : :

: TOTAL SIZE OF SYSTEM: .00314159265359 [m^2]


TIME = 0.90637701E+09 DT = 99764877. SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = .0165510363456319 FE = .490055684460602 MN = .00302988835966389 SI = .00691442724498766 TOTAL SIZE OF SYSTEM: .00314159265359 [m^2]


TIME = 0.99701658E+09 DT = 90639569. SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = .0165535278898141 FE = .490055684573184 MN = .00302988837299581 SI = .00691442711907416 TOTAL SIZE OF SYSTEM: .00314159265359 [m^2]


TIME = 0.10000000E+10 DT = 2983417.2 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = .016556155500124 FE = .490055684576863 MN = .00302988837342876 SI = .00691442711496202 TOTAL SIZE OF SYSTEM: .00314159265359 [m^2]

MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE DELETING TIME-RECORD FOR TIME 0.0000000 DELETING TIME-RECORD FOR TIME 0.10000000E-06 DELETING TIME-RECORD FOR TIME 0.10010000E-03 DELETING TIME-RECORD FOR TIME 0.40010010 DELETING TIME-RECORD FOR TIME 160.87016 DELETING TIME-RECORD FOR TIME 481.81028 DELETING TIME-RECORD FOR TIME 1123.6905 DELETING TIME-RECORD FOR TIME 2407.4510 DELETING TIME-RECORD FOR TIME 4974.9719 DELETING TIME-RECORD FOR TIME 10110.014 DELETING TIME-RECORD FOR TIME 20380.098 DELETING TIME-RECORD FOR TIME 40920.265 DELETING TIME-RECORD FOR TIME 82000.600 DELETING TIME-RECORD FOR TIME 164161.27 DELETING TIME-RECORD FOR TIME 328482.61 DELETING TIME-RECORD FOR TIME 657125.29 DELETING TIME-RECORD FOR TIME 1314410.7 DELETING TIME-RECORD FOR TIME 2593301.0 DELETING TIME-RECORD FOR TIME 4749031.8 DELETING TIME-RECORD FOR TIME 8382433.4 DELETING TIME-RECORD FOR TIME 15125177. DELETING TIME-RECORD FOR TIME 28610665. DELETING TIME-RECORD FOR TIME 55581639. DELETING TIME-RECORD FOR TIME 0.10952359E+09 DELETING TIME-RECORD FOR TIME 0.20890061E+09 DELETING TIME-RECORD FOR TIME 0.30838174E+09 DELETING TIME-RECORD FOR TIME 0.40793050E+09 DELETING TIME-RECORD FOR TIME 0.50753482E+09 DELETING TIME-RECORD FOR TIME 0.60718689E+09 DELETING TIME-RECORD FOR TIME 0.70688086E+09 DELETING TIME-RECORD FOR TIME 0.80661214E+09 DELETING TIME-RECORD FOR TIME 0.90637701E+09

KEEPING TIME-RECORD FOR TIME 0.99701658E+09 AND FOR TIME 0.10000000E+10 WORKSPACE RECLAIMEDDIC>DIC> @@DIC> @@ THE SIMULATION IS FINISHEDDIC> @@DIC>DIC> set-inter --OK---DIC>DIC> CPU time 62 seconds


SYS:

SYS:SYS:SYS:SYS: @@ exa6_plot.DCMSYS:SYS: @@SYS: @@ FILE FOR GENERATING GRAPHICAL OUTPUTSYS: @@SYS:SYS: @@SYS: @@ GO TO THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exa6 OKDIC>DIC> @@DIC> @@ GO TO THE POST PROCESSORDIC> @@DIC> post


POST-1:POST-1:POST-1: @@POST-1: @@ PLOT CONCENTRATION OF C AT DIFFERENT TIMESPOST-1: @@POST-1: s-d-a x distance global INFO: Distance is set as independent variablePOST-1: s-d-a y w-p cPOST-1: s-p-c time 0,1e4,2e5,1e7,1e9POST-1:POST-1: plot SCREEN

POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: @@POST-1: @@ NOW, LET’S PLOT THE ACTIVITY OF CPOST-1: @@POST-1:POST-1: s-d-a y acr(c)POST-1:POST-1: plot SCREEN

POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: @@POST-1: @@ LET US LOOK AT THE MN AND SI PROFILESPOST-1: @@POST-1: @@ WE PLOT THE U-FRACTION OF MN AND SI WHICH WILL BE INDEPENDENTPOST-1: @@ OF THE C-CONCENTRATION.POST-1: @@POST-1: s-d-a y u-f mn

POST-1:POST-1: plot SCREEN

POST-1:POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: s-d-a y u-f siPOST-1:POST-1: plot SCREEN

POST-1:POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: @@POST-1: @@ FINALLY, LET’S HAVE A LOOK ON THE ACTIVITY PROFILES OF SIPOST-1: @@POST-1: s-d-a y ac(si)POST-1:POST-1: plot SCREEN

POST-1:POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: set-inter --OK---POST-1: CPU time 8 seconds


0

0.2

0.4

0.6

0.8

1.0

1.2

1.4

WE

IGH

T-P

ER

CE

NT

C

20 21 22 23 24 25 26 27 28 29 3010-3

DISTANCE

DICTRA (2014-06-04:09.40.05) :TIME = 0,10000,200000,1E+07,1E+09

CELL #1


0

0.1

0.2

0.3

0.4

0.5

0.6

0.7

0.8

0.9

AC

R(C

)

20 21 22 23 24 25 26 27 28 29 3010-3

DISTANCE

DICTRA (2014-06-04:09.40.08) :TIME = 0,10000,200000,1E+07,1E+09

CELL #1


594

596

598

600

602

604

606

608

610

612

614

10-5

UF

(MN

)

20 21 22 23 24 25 26 27 28 29 3010-3

DISTANCE

DICTRA (2014-06-04:09.40.08) :TIME = 0,10000,200000,1E+07,1E+09

CELL #1


132

134

136

138

140

142

144

146

148

10-4

UF

(SI)

20 21 22 23 24 25 26 27 28 29 3010-3

DISTANCE

DICTRA (2014-06-04:09.40.08) :TIME = 0,10000,200000,1E+07,1E+09

CELL #1


14

15

16

17

18

19

20

21

22

23

24

10-9

AC

(SI)

20 21 22 23 24 25 26 27 28 29 3010-3

DISTANCE

DICTRA (2014-06-04:09.40.12) :TIME = 0,10000,200000,1E+07,1E+09

CELL #1

ν ν

Moving boundary problems

600

650

700

750

800

850

900

950

1000

TE

MP

ER

AT

UR

E_C

ELS

IUS

0 0.2 0.4 0.6 0.8 1.0

WEIGHT_PERCENT C

α γ+

γ

777 Co

α cem+

Fe - C Phase diagram

●

Example b1a

T = 1050 K

to transformation in a binary Fe - C alloyγ α

γ

α

2E-31E-9

ν

0.15% C

●●● ● ●


SYS:SYS:SYS:SYS:SYS: @@ exb1a_setup.DCMSYS:SYS:SYS: @@-----------------------------------------------------------------------------SYS: @@ SETUP FILE FOR CALCULATING A FERRITE(bcc)/AUSTENITE(fcc)SYS: @@ TRANSFORMATION IN A BINARY Fe-C ALLOY.SYS: @@SYS: @@ THE INITIAL STATE IS AN AUSTENITE OF 2 mm THICHNESS.SYS: @@ THE COMPOSITION OF THE AUSTENITE IS Fe-0.15wt%C.SYS: @@ AFTER AUSTENITISATION THE SPECIMEN HAS BEEN QUENCHED DOWNSYS: @@ TO 1050K. THE SYSTEM IS ASSUMED CLOSED, SO WE NEED NOT SET ANYSYS: @@ BOUNDARY CONDITIONS (CLOSED SYSTEM IS DEFAULT).SYS: @@SYS: @@ FERRITE IS EXPECTED TO GROW INTO THE AUSTENITE. FOR THIS REASONSYS: @@ WE START WITH A THIN REGION WITH FERRITE ADJACENT TO THE AUSTENITE.SYS: @@-----------------------------------------------------------------------------SYS:SYS: @@SYS: @@ WE START BY GOING TO THE DATABASE MODULE.SYS: @@SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ LET US USE THE SSOL DATABASE FOR THERMODYNAMIC DATATDB_TCFE7: @@TDB_TCFE7: sw ptern Current database: TCS Public Ternary Alloys TDB v1.3

VA DEFINEDTDB_PTERN:TDB_PTERN: @@TDB_PTERN: @@ DEFINE WHAT SYSTEM WE WANT TO WORK WITHTDB_PTERN: @@TDB_PTERN: def-sys fe c FE C DEFINEDTDB_PTERN:TDB_PTERN: @@TDB_PTERN: @@ EXCLUDE THE THERMODYNAMIC DATA FOR THE PHASES THAT IS NOT NEEDEDTDB_PTERN: @@TDB_PTERN: rej ph * all LIQUID:L FCC_A1 BCC_A2 HCP_A3 GRAPHITE CEMENTITE M7C3 M23C6 V3C2 REJECTEDTDB_PTERN: res ph fcc bcc FCC_A1 BCC_A2 RESTOREDTDB_PTERN:TDB_PTERN: @@TDB_PTERN: @@ RETRIEVE DATA FROM DATABASE FILETDB_PTERN: @@TDB_PTERN: get REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’Alan Dinsdale, SGTE Data for Pure Elements, Calphad Vol 15(1991) p 317

-425, also in NPL Report DMA(A)195 Rev. August 1990’ ’P. Gustafson, Scan. J. Metall. vol 14, (1985) p 259-267 TRITA 0237 (1984); C-FE’ ’Pingfang Shi (2006), TCS PTERN Public Ternary Alloys Database, v1.2; Modified L0(BCC,Fe,C) and L0(BCC,Cr,C) parameters at high temperatures.’ -OK-TDB_PTERN:TDB_PTERN: @@TDB_PTERN: @@ MOBILITY/DIFFUSIVITY DATA ARE STORED ON A SEPARATE DATABASE FILE.TDB_PTERN: @@ SWITCH TO MOBILITY DATABASE TO RETRIEVE DATATDB_PTERN: @@TDB_PTERN: append Use one of these databases

TCFE7 = TCS Steels/Fe-Alloys Database v7.0 TCFE6 = TCS Steels/Fe-Alloys Database v6.2 TCFE5 = TCS Steels/Fe-Alloys Database v5.0 TCFE4 = TCS Steels/Fe-Alloys Database v4.1 TCFE3 = TCS Steels/Fe-Alloys Database v3.1 TCFE2 = TCS Steels/Fe-Alloys Database v2.1 TCFE1 = TCS Steels/Fe-Alloys Database v1.0 TCNI6 = TCS Ni-Alloys Database v6.0 TCNI5 = TCS Ni-Alloys Database v5.1 TCNI4 = TCS Ni-Alloys Database v4.0 TCNI1 = TCS Ni-Alloys Database v1.3 TCAL2 = TCS Al-Alloys Database v2.1 TCAL1 = TCS Al-Alloys Database v1.2 TCMG2 = TCS Mg-Alloys Database v2.0 TCMG1 = TCS Mg-Alloys Database v1.1 SSOL5 = SGTE Alloy Solutions Database v5.0 SSOL4 = SGTE Alloy Solutions Database v4.9f SSOL2 = SGTE Alloy Solutions Database v2.1 SSUB5 = SGTE Substances Database v5.1 SSUB4 = SGTE Substances Database v4.1 SSUB3 = SGTE Substances Database v3.3 SSUB2 = SGTE Substances Database v2.2 SNOB3 = SGTE Nobel Metal Alloys Database v3.1 SNOB1 = SGTE Nobel Metal Alloys Database v1.2 STBC2 = SGTE Thermal Barrier Coating TDB v2.2 STBC1 = SGTE Thermal Barrier Coating TDB v1.1 SALT1 = SGTE Molten Salts Database v1.2 SNUX6 = SGTE In-Vessel Nuclear Oxide TDB v6.2 SEMC2 = TC Semi-Conductors Database v2.1 SLAG3 = TCS Fe-containing Slag Database v3.2 SLAG2 = TCS Fe-containing Slag Database v2.2 SLAG1 = TCS Fe-containing Slag Database v1.2 TCOX5 = TCS Metal Oxide Solutions Database v5.1 TCOX4 = TCS Metal Oxide Solutions Database v4.1 ION3 = TCS Ionic Solutions Database v3.0 ION2 = TCS Ionic Solutions Database v2.6 ION1 = TCS Ionic Solutions Database v1.5 NOX2 = NPL Oxide Solutions Database v2.1 NSLD2 = NPL Solder Alloys Database v2.3 TCSLD1 = TCS Solder Alloys Database v1.1 TCMP2 = TCS Materials Processing Database v2.5 TCES1 = TCS Combustion/Sintering Database v1.1 TCSC1 = TCS Super Conductor Database v1.0 TCFC1 = TCS SOFC Database v1.0 TCNF2 = TCS Nuclear Fuels Database v2.1b NUMT2 = TCS Nuclear Materials Database v2.1 NUOX4 = TCS Nuclear Oxides Database v4.2 NUTO1 = TCS U-Zr-Si Ternary Oxides TDB v1.1 NUTA1 = TCS Ag-Cd-In Ternary Alloys TDB v1.1 NUCL10 = ThermoData NUCLEA Alloys-oxides TDB v10.2 MEPH11 = ThermoData MEPHISTA Nuclear Fuels TDB v11 TTNI8 = TT Ni-Alloys Database v8.3 TTNI7 = TT Ni-Alloys Database v7.4 TTNI6 = TT Ni-Alloys Database v6.3 TTNI5 = TT Ni-Alloys Database v5.2 TTNF5 = TT NiFe-Alloys Database v5.0 TTTI3 = TT Ti-Alloys Database v3.1 TTTI2 = TT Ti-Alloys Database v2.1 TTTIAL = TT TiAl-Alloys Database v1.1 TTAL8 = TT Al-Alloys Database v8.1

TTAL7 = TT Al-Alloys Database v7.1 TTAL6 = TT Al-Alloys Database v6.1 TTAL5 = TT Al-Alloys Database v5.1 TTAL4 = TT Al-Alloys Database v4.1 TTAL3 = TT Al-Alloys Database v3.1 TTMG5 = TT Mg-Alloys Database v5.1 TTMG4 = TT Mg-Alloys Database v4.2 TTMG3 = TT Mg-Alloys Database v3.1 TTMG2 = TT Mg-Alloys Database v2.1 TTZR1 = TT Zr-Alloys Database v1.1 TCAQ2 = TCS Aqueous Solution Database v2.7 AQS2 = TGG Aqueous Solution Database v2.5 GCE2 = TGG Geochemical/Environmental TDB v2.3 CCC1 = CCT Cemented Carbides Database v1.0 PURE5 = SGTE Unary (Pure Elements) TDB v5.1 PSUB = TCS Public Pure Substances TDB v1.2 PBIN = TCS Public Binary Alloys TDB v1.2 PTERN = TCS Public Ternary Alloys TDB v1.3 PKP = Kaufman Binary Alloys TDB v1.1 PCHAT = Chatenay-Malabry Binary Alloys TDB v1.1 PG35 = G35 Binary Semi-Conductors TDB v1.2 PION = TCS Public Ionic Solutions TDB v1.1 PAQ2 = TCS Public Aqueous Soln (SIT) TDB v2.4 PAQS2 = TCS Public Aqueous Soln (HKF) TDB v2.4 PGEO = Saxena Pure Minerals Database v1.2 MOB2 = TCS Alloys Mobility Database v2.4 MOB1 = TCS Alloys Mobility Database v1.3 MOBFE1 = TCS Steels/Fe-Alloys Mobility Database v1.0 MOBFE2 = TCS Steels/Fe-Alloys Mobility Database v2.0 MOBNI2 = TCS Ni-Alloys Mobility Database v2.4 MOBNI1 = TCS Ni-Alloys Mobility Database v1.0 MOBAL3 = TCS Al-Alloys Mobility Database v3.0 MOBAL2 = TCS Al-Alloys Mobility Database v2.0 MOBAL1 = TCS Al-Alloys Mobility Database v1.0 MOBTI1 = TCS Ti-Alloys Mobility Database v1.0 BISH = Bishop Dilute Al-Alloys MDB v1.0 OIKA = Oikawa Dilute Fe-Alloys MDB v1.0 PFRIB = Fridberg Dilute Fe-Alloys MDB v1.0 USER = User defined Database

DATABASE NAME /PTERN/: pfrib Current database: Fridberg Dilute Fe-Alloys MDB v1.0

FE VA DEFINEDAPP: def-sys fe c FE C DEFINEDAPP: rej ph * all BCC_A2 FCC_A1 REJECTEDAPP: res ph fcc bcc FCC_A1 BCC_A2 RESTOREDAPP: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS .... -OK-APP:APP: @@APP: @@ ENTER THE DICTRA MONITOR WHERE WE WILL SETUP OUR SYSTEMAPP: @@APP: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> @@DIC> @@ ENTER GLOBAL CONDITION T.DIC> @@DIC> set-condition global T 0 1050; * N

DIC>DIC> @@

DIC> @@ WE START BY ENTERING REGION ferrite AND austenite WHEREIN WEDIC> @@ PUT THE BCC AND FCC PHASE RESPECTIVELY. THE ferrite REGION ISDIC> @@ ASSUMED INITIALLY TO BE VERY THIN, 1E-9 METERS.DIC> @@DIC> enter-regionREGION NAME : ferriteDIC>DIC> enter-regionREGION NAME : austeniteATTACH TO REGION NAMED /FERRITE/:ATTACHED TO THE RIGHT OF FERRITE /YES/:DIC>DIC> @@DIC> @@ ENTER GRIDS INTO THE REGIONS.DIC> @@DIC> enter-gridREGION NAME : /FERRITE/: ferriteWIDTH OF REGION /1/: 1e-9TYPE /LINEAR/: linearNUMBER OF POINTS /50/: 10DIC>DIC> enter-grid austeniteWIDTH OF REGION /1/: 20e-4TYPE /LINEAR/: linearNUMBER OF POINTS /50/: 50DIC>DIC> @@DIC> @@ ENTER ACTIVE PHASES INTO REGIONSDIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: activeREGION NAME : /FERRITE/: ferritePHASE TYPE /MATRIX/: matrixPHASE NAME: /NONE/: bccDIC>DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: activeREGION NAME : /AUSTENITE/: austenitePHASE TYPE /MATRIX/: matrixPHASE NAME: /NONE/: fcc#1DIC>DIC>DIC>DIC> @@DIC> @@ ENTER INITIAL COMPOSITION INTO BCC.DIC> @@DIC> enter-compositionREGION NAME : /FERRITE/: ferritePHASE NAME: /BCC_A2/: bccCOMPOSITION TYPE /MOLE_FRACTION/: w-pPROFILE FOR /C/: CTYPE /LINEAR/: linearVALUE OF FIRST POINT : 0.01VALUE OF LAST POINT : /1E-2/: 0.01DIC>DIC> @@DIC> @@ ENTER INITIAL COMPOSITION INTO FCC.DIC> @@DIC> enter-compositionREGION NAME : /AUSTENITE/: austenitePHASE NAME: /FCC_A1/: fcc#1COMPOSITION TYPE /MOLE_FRACTION/: w-pPROFILE FOR /C/: CTYPE /LINEAR/: linearVALUE OF FIRST POINT : 0.15VALUE OF LAST POINT : /0.15/: 0.15DIC>DIC> @@DIC> @@ BOUNDARY CONDITION WILL BE A CLOSED SYSTEM AS WE DO NOT SPECIFYDIC> @@ ANYTHING ELSE.DIC> @@DIC>DIC> @@DIC> @@ SET THE SIMULATION TIME

DIC> @@DIC> set-simulation-timeEND TIME FOR INTEGRATION /.1/: 1e9AUTOMATIC TIMESTEP CONTROL /YES/: YESMAX TIMESTEP DURING INTEGRATION /100000000/: 1e8INITIAL TIMESTEP : /1E-07/: 1E-5SMALLEST ACCEPTABLE TIMESTEP : /1E-07/: 1E-5DIC>DIC>DIC> @@DIC> @@ WE USE IMPLICIT (1) TIME INTEGRATION IN THIS CASE INSTEAD OF THEDIC> @@ MORE ACCURATE BUT LESS STABLE TRAPETZOIDAL METHOD WHICH IS THEDIC> @@ DEFAULT METHOD.DIC> @@DIC> s-s-cNS01A PRINT CONTROL : /0/:FLUX CORRECTION FACTOR : /1/:NUMBER OF DELTA TIMESTEPS IN CALLING MULDIF: /2/:CHECK INTERFACE POSITION /NO/:VARY POTENTIALS OR ACTIVITIES : /ACTIVITIES/:ALLOW AUTOMATIC SWITCHING OF VARYING ELEMENT : /YES/:SAVE WORKSPACE ON FILE (YES,NO,0-999) /YES/:DEGREE OF IMPLICITY WHEN INTEGRATING PDEs (0 -> 0.5 -> 1): /.5/: 1.0MAX TIMESTEP CHANGE PER TIMESTEP : /2/:USE FORCED STARTING VALUES IN EQUILIBRIUM CALCULATION /NO/:ALWAYS CALCULATE STIFFNES MATRIX IN MULDIF /YES/:CALCULATE RESIDUAL FOR DEPENDENT COMPONENT /NO/:DIC> @@DIC> @@ SAVE THE SETUP ON A NEW STORE FILE AND EXIT DICTRADIC> @@DIC> save exb1a YDIC>DIC> set-inter --OK---DIC>DIC> CPU time 1 seconds


SYS:SYS:SYS:SYS:SYS:SYS: @@ exb1a_run.DCMSYS:SYS: @@SYS: @@ FILE FOR RUNNING EXAMPLE b1aSYS: @@SYS:SYS: @@SYS: @@ ENTER THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exb1a OKDIC>DIC> @@DIC> @@ START THE SIMULATIONDIC> @@DIC> simulate Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set Trying old scheme 3 Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: C = .00698495590385911 FE = 1 TOTAL SIZE OF SYSTEM: .002000001 [m] U-FRACTION IN SYSTEM: C = .00698495590385911 FE = 1 TOTAL SIZE OF SYSTEM: .002000001 [m] 1.38703519698837975E-024 TIME = 0.10000000E-04 DT = 0.10000000E-04 SUM OF SQUARES = 0.13870352E-23 CELL # 1 VELOCITY AT INTERFACE # 2 IS 4.7520732 AND 4.7520732 POSITION OF INTERFACE FERRITE / AUSTENITE IS 0.47521732E-04 U-FRACTION IN SYSTEM: C = .00698495582692675 FE = 1 TOTAL SIZE OF SYSTEM: .002000001 [m]

8 GRIDPOINT(S) REMOVED FROM CELL #1 REGION: FERRITE

CPU time used in timestep 0 seconds 5 GRIDPOINT(S) ADDED TO CELL #1 REGION: FERRITE 1.01087537348769943E-020 TIME = 0.30000000E-04 DT = 0.20000000E-04 SUM OF SQUARES = 0.10108754E-19 CELL # 1 VELOCITY AT INTERFACE # 2 IS 0.72520745E-07 AND 0.72520745E-07 POSITION OF INTERFACE FERRITE / AUSTENITE IS 0.47521733E-04 U-FRACTION IN SYSTEM: C = .00698495582793218 FE = 1 TOTAL SIZE OF SYSTEM: .002000001 [m]

CPU time used in timestep 0 seconds 26 GRIDPOINT(S) ADDED TO CELL #1 REGION: FERRITE 3.58560667834893782E-017 TIME = 0.70000000E-04 DT = 0.40000000E-04 SUM OF SQUARES = 0.35856067E-16 CELL # 1 VELOCITY AT INTERFACE # 2 IS 0.85001564E-07 AND 0.85001564E-07 POSITION OF INTERFACE FERRITE / AUSTENITE IS 0.47521737E-04 U-FRACTION IN SYSTEM: C = .00698495582793222 FE = 1 TOTAL SIZE OF SYSTEM: .002000001 [m]

: : :

:

MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE DELETING TIME-RECORD FOR TIME 0.0000000 DELETING TIME-RECORD FOR TIME 0.10000000E-04 DELETING TIME-RECORD FOR TIME 0.30000000E-04 DELETING TIME-RECORD FOR TIME 0.70000000E-04 DELETING TIME-RECORD FOR TIME 0.15000000E-03 DELETING TIME-RECORD FOR TIME 0.31000000E-03 DELETING TIME-RECORD FOR TIME 0.63000000E-03 DELETING TIME-RECORD FOR TIME 0.12700000E-02 DELETING TIME-RECORD FOR TIME 0.25500000E-02 DELETING TIME-RECORD FOR TIME 0.51100000E-02 DELETING TIME-RECORD FOR TIME 0.10230000E-01 DELETING TIME-RECORD FOR TIME 0.20470000E-01 DELETING TIME-RECORD FOR TIME 0.40950000E-01 DELETING TIME-RECORD FOR TIME 0.81910000E-01 DELETING TIME-RECORD FOR TIME 0.16383000 DELETING TIME-RECORD FOR TIME 0.32767000 DELETING TIME-RECORD FOR TIME 0.65535000 DELETING TIME-RECORD FOR TIME 1.3107100 DELETING TIME-RECORD FOR TIME 2.6214300 DELETING TIME-RECORD FOR TIME 5.2428700 DELETING TIME-RECORD FOR TIME 10.485750 DELETING TIME-RECORD FOR TIME 20.971510 DELETING TIME-RECORD FOR TIME 41.943030 DELETING TIME-RECORD FOR TIME 83.886070 DELETING TIME-RECORD FOR TIME 167.77215 DELETING TIME-RECORD FOR TIME 335.54431 DELETING TIME-RECORD FOR TIME 671.08863 DELETING TIME-RECORD FOR TIME 1342.1773 DELETING TIME-RECORD FOR TIME 2684.3546 DELETING TIME-RECORD FOR TIME 5368.7091 DELETING TIME-RECORD FOR TIME 10737.418 DELETING TIME-RECORD FOR TIME 21474.836 DELETING TIME-RECORD FOR TIME 42949.673 DELETING TIME-RECORD FOR TIME 85899.346 DELETING TIME-RECORD FOR TIME 171798.69 DELETING TIME-RECORD FOR TIME 343597.38 DELETING TIME-RECORD FOR TIME 687194.77 DELETING TIME-RECORD FOR TIME 1374389.5 DELETING TIME-RECORD FOR TIME 2748779.1 DELETING TIME-RECORD FOR TIME 5497558.1 DELETING TIME-RECORD FOR TIME 10995116. DELETING TIME-RECORD FOR TIME 21990233. DELETING TIME-RECORD FOR TIME 43980465. DELETING TIME-RECORD FOR TIME 87960930. DELETING TIME-RECORD FOR TIME 0.17592186E+09 DELETING TIME-RECORD FOR TIME 0.27592186E+09 DELETING TIME-RECORD FOR TIME 0.37592186E+09 DELETING TIME-RECORD FOR TIME 0.47592186E+09 DELETING TIME-RECORD FOR TIME 0.57592186E+09 DELETING TIME-RECORD FOR TIME 0.67592186E+09 DELETING TIME-RECORD FOR TIME 0.77592186E+09 DELETING TIME-RECORD FOR TIME 0.87592186E+09

KEEPING TIME-RECORD FOR TIME 0.97592186E+09 AND FOR TIME 0.10000000E+10 WORKSPACE RECLAIMEDDIC>DIC>DIC>DIC> @@DIC> @@ THE SIMULATION IS FINISHEDDIC> @@DIC>DIC> set-inter --OK---DIC>DIC> CPU time 5 seconds


SYS:

SYS:SYS:SYS:SYS: @@ exb1a_plot.DCMSYS:SYS: @@SYS: @@ FILE FOR GENERATING GRAPHICAL OUTPUT FOR EXAMPLE b1aSYS: @@SYS:SYS: @@SYS: @@ GO TO THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exb1a OKDIC>DIC> @@DIC> @@ GO TO THE POST PROCESSORDIC> @@DIC> post


POST-1:POST-1:POST-1: @@POST-1: @@ PLOT CARBON CONCENTRATIONS AT DIFFERENT TIMESPOST-1: @@POST-1: s-d-a x distance global INFO: Distance is set as independent variablePOST-1: s-d-a y w-p cPOST-1: s-p-c time 1e3,1e5,1e9POST-1:POST-1: plot SCREEN

POST-1:POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: @@POST-1: @@ PLOT THE POSITION OF THE BCC/FCC INTERPHASEPOST-1: @@POST-1: s-d-a x time INFO: Time is set as independent variablePOST-1: s-d-a yVARIABLE : posINTERFACE : ausUPPER OR LOWER INTERFACE OF REGION AUSTENITE#1 /LOWER/: lowerPOST-1:POST-1: set_axis_typeAXIS (X, Y OR Z) : xAXIS TYPE /LINEAR/: logPOST-1:POST-1: s-s-sAXIS (X, Y OR Z) : xAUTOMATIC SCALING (Y OR N) /N/: nMIN VALUE : 10MAX VALUE : 1e9


POST-1:POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: @@POST-1: @@ PLOT THE VELOCITY OF THE BCC/FCC INTERPHASEPOST-1: @@POST-1: s-d-aAXIS (X, Y OR Z) : yVARIABLE : velocityINTERFACE : ausUPPER OR LOWER INTERFACE OF REGION AUSTENITE#1 /LOWER/: lowerPOST-1:POST-1: plot SCREEN



0

0.05

0.10

0.15

0.20

0.25

0.30

0.35

0.40

0.45

0.50

WE

IGH

T-P

ER

CE

NT

C

0 2 4 6 8 10 12 14 16 18 2010-4

DISTANCE

DICTRA (2014-06-04:09.40.31) :TIME = 1000,100000,1E+09

CELL #1


0

2

4

6

8

10

12

14

10-4

PO

SIT

ION

_OF

_IN

TE

RF

AC

E

101 102 103 104 105 106 107 108 109

TIME

DICTRA (2014-06-04:09.40.31) :LOWER INTERFACE OF REGION "AUSTENITE#1"

CELL #1


0

1

2

3

4

5

6

7

8

10-8

VE

LOC

ITY

_OF

_IN

TE

RF

AC

E

101 102 103 104 105 106 107 108 109

TIME


CELL #1

T = 1050 K

γ

0.15% C

2E-3

Inactive α

Time = 0

T = 1050 K

γ● ●● ●● ●●

ν

α

2E-3

Time > 0

Example b1b


( Inactive ) α

●●● ● ●


SYS:SYS:SYS:SYS:SYS:SYS: @@ exb1b_setup.DCMSYS:SYS:SYS: @@-----------------------------------------------------------------------------SYS: @@ SAME PROBLEM AS IN exb1a BUT NOW WE SET UP THE PROBLEM WITHSYS: @@ FERRITE AS AN INACTIVE PHASE ADJACENT TO THE INITIAL AUSTENITE.SYS: @@-----------------------------------------------------------------------------SYS:SYS: @@SYS: @@ WE START BY GOING TO THE DATABASE MODULE.SYS: @@SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0




’Alan Dinsdale, SGTE Data for Pure Elements, Calphad Vol 15(1991) p 317 -425, also in NPL Report DMA(A)195 Rev. August 1990’ ’P. Gustafson, Scan. J. Metall. vol 14, (1985) p 259-267 TRITA 0237 (1984); C-FE’ ’Pingfang Shi (2006), TCS PTERN Public Ternary Alloys Database, v1.2; Modified L0(BCC,Fe,C) and L0(BCC,Cr,C) parameters at high temperatures.’ -OK-TDB_PTERN:TDB_PTERN: @@

TDB_PTERN: @@ MOBILITY/DIFFUSIVITY DATA ARE STORED ON A SEPARATE DATABASE FILE.TDB_PTERN: @@ SWITCH TO MOBILITY DATABASE TO RETRIEVE DATATDB_PTERN: @@TDB_PTERN: app Use one of these databases

TCFE7 = TCS Steels/Fe-Alloys Database v7.0 TCFE6 = TCS Steels/Fe-Alloys Database v6.2 TCFE5 = TCS Steels/Fe-Alloys Database v5.0 TCFE4 = TCS Steels/Fe-Alloys Database v4.1 TCFE3 = TCS Steels/Fe-Alloys Database v3.1 TCFE2 = TCS Steels/Fe-Alloys Database v2.1 TCFE1 = TCS Steels/Fe-Alloys Database v1.0 TCNI6 = TCS Ni-Alloys Database v6.0 TCNI5 = TCS Ni-Alloys Database v5.1 TCNI4 = TCS Ni-Alloys Database v4.0 TCNI1 = TCS Ni-Alloys Database v1.3 TCAL2 = TCS Al-Alloys Database v2.1 TCAL1 = TCS Al-Alloys Database v1.2 TCMG2 = TCS Mg-Alloys Database v2.0 TCMG1 = TCS Mg-Alloys Database v1.1 SSOL5 = SGTE Alloy Solutions Database v5.0 SSOL4 = SGTE Alloy Solutions Database v4.9f SSOL2 = SGTE Alloy Solutions Database v2.1 SSUB5 = SGTE Substances Database v5.1 SSUB4 = SGTE Substances Database v4.1 SSUB3 = SGTE Substances Database v3.3 SSUB2 = SGTE Substances Database v2.2 SNOB3 = SGTE Nobel Metal Alloys Database v3.1 SNOB1 = SGTE Nobel Metal Alloys Database v1.2 STBC2 = SGTE Thermal Barrier Coating TDB v2.2 STBC1 = SGTE Thermal Barrier Coating TDB v1.1 SALT1 = SGTE Molten Salts Database v1.2 SNUX6 = SGTE In-Vessel Nuclear Oxide TDB v6.2 SEMC2 = TC Semi-Conductors Database v2.1 SLAG3 = TCS Fe-containing Slag Database v3.2 SLAG2 = TCS Fe-containing Slag Database v2.2 SLAG1 = TCS Fe-containing Slag Database v1.2 TCOX5 = TCS Metal Oxide Solutions Database v5.1 TCOX4 = TCS Metal Oxide Solutions Database v4.1 ION3 = TCS Ionic Solutions Database v3.0 ION2 = TCS Ionic Solutions Database v2.6 ION1 = TCS Ionic Solutions Database v1.5 NOX2 = NPL Oxide Solutions Database v2.1 NSLD2 = NPL Solder Alloys Database v2.3 TCSLD1 = TCS Solder Alloys Database v1.1 TCMP2 = TCS Materials Processing Database v2.5 TCES1 = TCS Combustion/Sintering Database v1.1 TCSC1 = TCS Super Conductor Database v1.0 TCFC1 = TCS SOFC Database v1.0 TCNF2 = TCS Nuclear Fuels Database v2.1b NUMT2 = TCS Nuclear Materials Database v2.1 NUOX4 = TCS Nuclear Oxides Database v4.2 NUTO1 = TCS U-Zr-Si Ternary Oxides TDB v1.1 NUTA1 = TCS Ag-Cd-In Ternary Alloys TDB v1.1 NUCL10 = ThermoData NUCLEA Alloys-oxides TDB v10.2 MEPH11 = ThermoData MEPHISTA Nuclear Fuels TDB v11 TTNI8 = TT Ni-Alloys Database v8.3 TTNI7 = TT Ni-Alloys Database v7.4 TTNI6 = TT Ni-Alloys Database v6.3 TTNI5 = TT Ni-Alloys Database v5.2 TTNF5 = TT NiFe-Alloys Database v5.0 TTTI3 = TT Ti-Alloys Database v3.1 TTTI2 = TT Ti-Alloys Database v2.1 TTTIAL = TT TiAl-Alloys Database v1.1 TTAL8 = TT Al-Alloys Database v8.1 TTAL7 = TT Al-Alloys Database v7.1 TTAL6 = TT Al-Alloys Database v6.1 TTAL5 = TT Al-Alloys Database v5.1 TTAL4 = TT Al-Alloys Database v4.1 TTAL3 = TT Al-Alloys Database v3.1 TTMG5 = TT Mg-Alloys Database v5.1 TTMG4 = TT Mg-Alloys Database v4.2 TTMG3 = TT Mg-Alloys Database v3.1

TTMG2 = TT Mg-Alloys Database v2.1 TTZR1 = TT Zr-Alloys Database v1.1 TCAQ2 = TCS Aqueous Solution Database v2.7 AQS2 = TGG Aqueous Solution Database v2.5 GCE2 = TGG Geochemical/Environmental TDB v2.3 CCC1 = CCT Cemented Carbides Database v1.0 PURE5 = SGTE Unary (Pure Elements) TDB v5.1 PSUB = TCS Public Pure Substances TDB v1.2 PBIN = TCS Public Binary Alloys TDB v1.2 PTERN = TCS Public Ternary Alloys TDB v1.3 PKP = Kaufman Binary Alloys TDB v1.1 PCHAT = Chatenay-Malabry Binary Alloys TDB v1.1 PG35 = G35 Binary Semi-Conductors TDB v1.2 PION = TCS Public Ionic Solutions TDB v1.1 PAQ2 = TCS Public Aqueous Soln (SIT) TDB v2.4 PAQS2 = TCS Public Aqueous Soln (HKF) TDB v2.4 PGEO = Saxena Pure Minerals Database v1.2 MOB2 = TCS Alloys Mobility Database v2.4 MOB1 = TCS Alloys Mobility Database v1.3 MOBFE1 = TCS Steels/Fe-Alloys Mobility Database v1.0 MOBFE2 = TCS Steels/Fe-Alloys Mobility Database v2.0 MOBNI2 = TCS Ni-Alloys Mobility Database v2.4 MOBNI1 = TCS Ni-Alloys Mobility Database v1.0 MOBAL3 = TCS Al-Alloys Mobility Database v3.0 MOBAL2 = TCS Al-Alloys Mobility Database v2.0 MOBAL1 = TCS Al-Alloys Mobility Database v1.0 MOBTI1 = TCS Ti-Alloys Mobility Database v1.0 BISH = Bishop Dilute Al-Alloys MDB v1.0 OIKA = Oikawa Dilute Fe-Alloys MDB v1.0 PFRIB = Fridberg Dilute Fe-Alloys MDB v1.0 USER = User defined Database


FE VA DEFINEDAPP: def-sys fe c FE C DEFINEDAPP: rej ph * all BCC_A2 FCC_A1 REJECTEDAPP: res ph fcc bcc FCC_A1 BCC_A2 RESTOREDAPP: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS .... -OK-APP:APP: @@APP: @@ ENTER THE DICTRA MONITOR WHERE WE WILL SETUP OUR SYSTEMAPP: @@APP: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> @@DIC> @@ ENTER GLOBAL CONDITION T.DIC> @@DIC> set-cond glob T 0 1050; * N

DIC>DIC> @@DIC> @@ WE START BY ENTERING REGION austenite WHEREIN WE PUT THE fcc PHASEDIC> @@DIC> enter-regionREGION NAME : austeniteDIC>DIC> @@DIC> @@ ENTER GRID INTO THE REGION.DIC> @@

DIC> enter-gridREGION NAME : /AUSTENITE/: austeniteWIDTH OF REGION /1/: 20e-4TYPE /LINEAR/: linearNUMBER OF POINTS /50/: 50DIC>DIC> @@DIC> @@ ENTER ACTIVE PHASES INTO REGIONSDIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: activeREGION NAME : /AUSTENITE/: austenitePHASE TYPE /MATRIX/: matrixPHASE NAME: /NONE/: fcc#1DIC>DIC> @@DIC> @@ ENTER INACTIVE PHASES INTO REGIONSDIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: inactiveATTACH TO REGION NAMED /AUSTENITE/: austeniteATTACHED TO THE RIGHT OF AUSTENITE /YES/: noPHASE NAME: /NONE/: bcc REQUIRED DRIVING FORCE FOR PRECIPITATION: /1E-05/: 1e-5CONDITION TYPE /CLOSED_SYSTEM/: closedDIC>DIC> @@DIC> @@ ENTER INITIAL COMPOSITION INTO FCC.DIC> @@DIC> enter-compositionREGION NAME : /AUSTENITE/: austenitePHASE NAME: /FCC_A1/: fcc#1COMPOSITION TYPE /MOLE_FRACTION/: w-pPROFILE FOR /C/: CTYPE /LINEAR/: linVALUE OF FIRST POINT : 0.15VALUE OF LAST POINT : /0.15/: 0.15DIC>DIC> @@DIC> @@ BOUNDARY CONDITION WILL BE A CLOSED SYSTEM AS WE DO NOT SPECIFYDIC> @@ ANYTHING ELSE.DIC> @@DIC>DIC> @@DIC> @@ SET THE SIMULATION TIMEDIC> @@DIC> set-simulation-timeEND TIME FOR INTEGRATION /.1/: 1e9AUTOMATIC TIMESTEP CONTROL /YES/:MAX TIMESTEP DURING INTEGRATION /100000000/:INITIAL TIMESTEP : /1E-07/:SMALLEST ACCEPTABLE TIMESTEP : /1E-07/:DIC>DIC>DIC>DIC> @@DIC> @@ WE USE IMPLICIT (1) TIME INTEGRATION IN THIS CASE INSTEAD OF THEDIC> @@ MORE ACCURATE BUT LESS STABLE TRAPETZOIDAL METHOD WHICH IS THEDIC> @@ DEFAULT METHOD.DIC> @@DIC> s-s-cNS01A PRINT CONTROL : /0/:FLUX CORRECTION FACTOR : /1/:NUMBER OF DELTA TIMESTEPS IN CALLING MULDIF: /2/:CHECK INTERFACE POSITION /NO/:VARY POTENTIALS OR ACTIVITIES : /ACTIVITIES/:ALLOW AUTOMATIC SWITCHING OF VARYING ELEMENT : /YES/:SAVE WORKSPACE ON FILE (YES,NO,0-999) /YES/:DEGREE OF IMPLICITY WHEN INTEGRATING PDEs (0 -> 0.5 -> 1): /.5/: 1.0MAX TIMESTEP CHANGE PER TIMESTEP : /2/:USE FORCED STARTING VALUES IN EQUILIBRIUM CALCULATION /NO/:ALWAYS CALCULATE STIFFNES MATRIX IN MULDIF /YES/:CALCULATE RESIDUAL FOR DEPENDENT COMPONENT /NO/:DIC> @@

DIC> @@ SAVE THE SETUP ON A NEW STORE FILE AND EXIT DICTRADIC> @@DIC> save exb1b YDIC>DIC> set-inter --OK---DIC>DIC> CPU time 1 seconds


SYS:SYS:SYS:SYS:SYS:SYS: @@ exb1b_run.DCMSYS:SYS: @@SYS: @@ FILE FOR RUNNING EXAMPLE b1bSYS: @@SYS:SYS: @@SYS: @@ ENTER THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exb1b OKDIC>DIC> @@DIC> @@ START THE SIMULATIONDIC> @@DIC> sim Automatic start values will be set Old start values kept Automatic start values will be set Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: C = .00698495916383109 FE = 1 TOTAL SIZE OF SYSTEM: .002 [m] U-FRACTION IN SYSTEM: C = .00698495916383109 FE = 1 TOTAL SIZE OF SYSTEM: .002 [m] INFO: PHASE BCC_A2 IS SCHEDULED TO APPEAR REGION STATUS CHANGE, ITERATING: TIME= 0.50000000E-07 REGION STATUS CHANGE, ITERATING: TIME= 0.25000000E-07 TIME = 0.25000000E-07 DT = 0.25000000E-07 U-FRACTION IN SYSTEM: C = .00698495916383109 FE = 1 TOTAL SIZE OF SYSTEM: .002 [m]

MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE

KEEPING TIME-RECORD FOR TIME 0.0000000 AND FOR TIME 0.25000000E-07 WORKSPACE RECLAIMEDWIDTH OF NEW REGION R_BCC_A2 /1E-06/: Trying old scheme 3 START VALUE(S) FOR INTERFACE #2 R_BCC_A2/AUSTENITE, CELL #1 -----------------------------------------------------------VELOCITY /1/: Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set Automatic start values will be set Old start values kept Automatic start values will be set : : :

: U-FRACTION IN SYSTEM: C = .00698292185412486 FE = 1 TOTAL SIZE OF SYSTEM: .002 [m]

MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE DELETING TIME-RECORD FOR TIME 0.0000000 DELETING TIME-RECORD FOR TIME 0.25000000E-07 DELETING TIME-RECORD FOR TIME 0.12500000E-06 DELETING TIME-RECORD FOR TIME 0.10012500E-03 DELETING TIME-RECORD FOR TIME 0.30012500E-03 DELETING TIME-RECORD FOR TIME 0.70012500E-03 DELETING TIME-RECORD FOR TIME 0.15001250E-02 DELETING TIME-RECORD FOR TIME 0.31001250E-02 DELETING TIME-RECORD FOR TIME 0.63001250E-02 DELETING TIME-RECORD FOR TIME 0.12700125E-01 DELETING TIME-RECORD FOR TIME 0.25500125E-01 DELETING TIME-RECORD FOR TIME 0.51100125E-01 DELETING TIME-RECORD FOR TIME 0.10230012 DELETING TIME-RECORD FOR TIME 0.20470012 DELETING TIME-RECORD FOR TIME 0.40950012 DELETING TIME-RECORD FOR TIME 0.81910012 DELETING TIME-RECORD FOR TIME 1.6383001 DELETING TIME-RECORD FOR TIME 3.2767001 DELETING TIME-RECORD FOR TIME 6.5535001 DELETING TIME-RECORD FOR TIME 13.107100 DELETING TIME-RECORD FOR TIME 26.214300 DELETING TIME-RECORD FOR TIME 52.428700 DELETING TIME-RECORD FOR TIME 104.85750 DELETING TIME-RECORD FOR TIME 209.71510 DELETING TIME-RECORD FOR TIME 419.43030 DELETING TIME-RECORD FOR TIME 838.86070 DELETING TIME-RECORD FOR TIME 1677.7215 DELETING TIME-RECORD FOR TIME 3355.4431 DELETING TIME-RECORD FOR TIME 6710.8863 DELETING TIME-RECORD FOR TIME 13421.773 DELETING TIME-RECORD FOR TIME 26843.546 DELETING TIME-RECORD FOR TIME 53687.091 DELETING TIME-RECORD FOR TIME 107374.18 DELETING TIME-RECORD FOR TIME 214748.36 DELETING TIME-RECORD FOR TIME 429496.73 DELETING TIME-RECORD FOR TIME 858993.46 DELETING TIME-RECORD FOR TIME 1717986.9 DELETING TIME-RECORD FOR TIME 3435973.8 DELETING TIME-RECORD FOR TIME 6871947.7 DELETING TIME-RECORD FOR TIME 13743895. DELETING TIME-RECORD FOR TIME 27487791. DELETING TIME-RECORD FOR TIME 54975581. DELETING TIME-RECORD FOR TIME 0.10995116E+09 DELETING TIME-RECORD FOR TIME 0.20995116E+09 DELETING TIME-RECORD FOR TIME 0.30995116E+09 DELETING TIME-RECORD FOR TIME 0.40995116E+09 DELETING TIME-RECORD FOR TIME 0.50995116E+09 DELETING TIME-RECORD FOR TIME 0.60995116E+09 DELETING TIME-RECORD FOR TIME 0.70995116E+09 DELETING TIME-RECORD FOR TIME 0.80995116E+09

KEEPING TIME-RECORD FOR TIME 0.90995116E+09 AND FOR TIME 0.10000000E+10 WORKSPACE RECLAIMEDDIC>DIC>DIC>DIC> @@DIC> @@ THE SIMULATION IS FINISHEDDIC> @@DIC>DIC> set-inter --OK---DIC>DIC> CPU time 6 seconds


SYS:

SYS:SYS:SYS:SYS: @@ exb1b_plot.DCMSYS:SYS: @@SYS: @@ FILE FOR GENERATING GRAPHICAL OUTPUT FOR EXAMPLE b1bSYS: @@SYS:SYS: @@SYS: @@ GO TO THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exb1b OKDIC>DIC> @@DIC> @@ GO TO THE POST PROCESSORDIC> @@DIC> post


POST-1:POST-1:POST-1: @@POST-1: @@ PLOT CARBON CONCENTRATIONS AT DIFFERENT TIMESPOST-1: @@POST-1: s-d-a y w-p cPOST-1: s-d-a x dist glob INFO: Distance is set as independent variablePOST-1: s-p-c time 1e3,1e5,1e9POST-1:POST-1: plot SCREEN

POST-1:POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: @@POST-1: @@ PLOT THE POSITION OF THE BCC/FCC INTERPHASEPOST-1: @@POST-1: s-d-a x time INFO: Time is set as independent variablePOST-1: s-d-a yVARIABLE : posINTERFACE : ausUPPER OR LOWER INTERFACE OF REGION AUSTENITE#1 /LOWER/: lowerPOST-1:POST-1: set_axis_typeAXIS (X, Y OR Z) : xAXIS TYPE /LINEAR/: logPOST-1:POST-1: s-s-sAXIS (X, Y OR Z) : xAUTOMATIC SCALING (Y OR N) /N/: nMIN VALUE : 10MAX VALUE : 1e9


POST-1:POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: @@POST-1: @@ PLOT THE VELOCITY OF THE BCC/FCC INTERPHASEPOST-1: @@POST-1: s-d-aAXIS (X, Y OR Z) : yVARIABLE : velocityINTERFACE : ausUPPER OR LOWER INTERFACE OF REGION AUSTENITE#1 /LOWER/: lowerPOST-1:POST-1: plot SCREEN



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Example b1c


( Gradual cooling down to 1050 K )

T = 1050 K

γ● ●● ●● ●●

ν

α

2E-3

Time > 738s

γ●● ● ●● ●●

0.15% C

2E-3

Inactive α

Time = 0 T = 1173 - Time 0.1667*


SYS:SYS:SYS:SYS:SYS:SYS: @@ exb1c_setup.DCMSYS:SYS:SYS: @@-----------------------------------------------------------------------------SYS: @@ SAME PROBLEM AS IN exb1a AND exb1b BUT NOW WE START THE SIMULATION ATSYS: @@ A HIGHER TEMPERATURE AND WE ASSUME A GRADUAL COOLING DOWN TO 1050 K.SYS: @@ WHEN WE REACH 1050 K WE KEEP THE TEPERATURE KONSTANT AN THUS HAVE ANSYS: @@ ISOTHERMAL TRANSFORMATION. AS IN exb1b WE HAVE FERRITE AS AN INACTIVESYS: @@ PHASE ADJACENT TO THE INITIAL AUSTENITE.SYS: @@-----------------------------------------------------------------------------SYS:SYS: @@SYS: @@ WE START BY GOING TO THE DATABASE MODULE.SYS: @@SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0




’Alan Dinsdale, SGTE Data for Pure Elements, Calphad Vol 15(1991) p 317 -425, also in NPL Report DMA(A)195 Rev. August 1990’ ’P. Gustafson, Scan. J. Metall. vol 14, (1985) p 259-267 TRITA 0237 (1984); C-FE’ ’Pingfang Shi (2006), TCS PTERN Public Ternary Alloys Database, v1.2; Modified L0(BCC,Fe,C) and L0(BCC,Cr,C) parameters at high temperatures.’

-OK-TDB_PTERN:TDB_PTERN: @@TDB_PTERN: @@ MOBILITY/DIFFUSIVITY DATA ARE STORED ON A SEPARATE DATABASE FILE.TDB_PTERN: @@ SWITCH TO MOBILITY DATABASE TO RETRIEVE DATATDB_PTERN: @@TDB_PTERN: app Use one of these databases

TCFE7 = TCS Steels/Fe-Alloys Database v7.0 TCFE6 = TCS Steels/Fe-Alloys Database v6.2 TCFE5 = TCS Steels/Fe-Alloys Database v5.0 TCFE4 = TCS Steels/Fe-Alloys Database v4.1 TCFE3 = TCS Steels/Fe-Alloys Database v3.1 TCFE2 = TCS Steels/Fe-Alloys Database v2.1 TCFE1 = TCS Steels/Fe-Alloys Database v1.0 TCNI6 = TCS Ni-Alloys Database v6.0 TCNI5 = TCS Ni-Alloys Database v5.1 TCNI4 = TCS Ni-Alloys Database v4.0 TCNI1 = TCS Ni-Alloys Database v1.3 TCAL2 = TCS Al-Alloys Database v2.1 TCAL1 = TCS Al-Alloys Database v1.2 TCMG2 = TCS Mg-Alloys Database v2.0 TCMG1 = TCS Mg-Alloys Database v1.1 SSOL5 = SGTE Alloy Solutions Database v5.0 SSOL4 = SGTE Alloy Solutions Database v4.9f SSOL2 = SGTE Alloy Solutions Database v2.1 SSUB5 = SGTE Substances Database v5.1 SSUB4 = SGTE Substances Database v4.1 SSUB3 = SGTE Substances Database v3.3 SSUB2 = SGTE Substances Database v2.2 SNOB3 = SGTE Nobel Metal Alloys Database v3.1 SNOB1 = SGTE Nobel Metal Alloys Database v1.2 STBC2 = SGTE Thermal Barrier Coating TDB v2.2 STBC1 = SGTE Thermal Barrier Coating TDB v1.1 SALT1 = SGTE Molten Salts Database v1.2 SNUX6 = SGTE In-Vessel Nuclear Oxide TDB v6.2 SEMC2 = TC Semi-Conductors Database v2.1 SLAG3 = TCS Fe-containing Slag Database v3.2 SLAG2 = TCS Fe-containing Slag Database v2.2 SLAG1 = TCS Fe-containing Slag Database v1.2 TCOX5 = TCS Metal Oxide Solutions Database v5.1 TCOX4 = TCS Metal Oxide Solutions Database v4.1 ION3 = TCS Ionic Solutions Database v3.0 ION2 = TCS Ionic Solutions Database v2.6 ION1 = TCS Ionic Solutions Database v1.5 NOX2 = NPL Oxide Solutions Database v2.1 NSLD2 = NPL Solder Alloys Database v2.3 TCSLD1 = TCS Solder Alloys Database v1.1 TCMP2 = TCS Materials Processing Database v2.5 TCES1 = TCS Combustion/Sintering Database v1.1 TCSC1 = TCS Super Conductor Database v1.0 TCFC1 = TCS SOFC Database v1.0 TCNF2 = TCS Nuclear Fuels Database v2.1b NUMT2 = TCS Nuclear Materials Database v2.1 NUOX4 = TCS Nuclear Oxides Database v4.2 NUTO1 = TCS U-Zr-Si Ternary Oxides TDB v1.1 NUTA1 = TCS Ag-Cd-In Ternary Alloys TDB v1.1 NUCL10 = ThermoData NUCLEA Alloys-oxides TDB v10.2 MEPH11 = ThermoData MEPHISTA Nuclear Fuels TDB v11 TTNI8 = TT Ni-Alloys Database v8.3 TTNI7 = TT Ni-Alloys Database v7.4 TTNI6 = TT Ni-Alloys Database v6.3 TTNI5 = TT Ni-Alloys Database v5.2 TTNF5 = TT NiFe-Alloys Database v5.0 TTTI3 = TT Ti-Alloys Database v3.1 TTTI2 = TT Ti-Alloys Database v2.1 TTTIAL = TT TiAl-Alloys Database v1.1 TTAL8 = TT Al-Alloys Database v8.1 TTAL7 = TT Al-Alloys Database v7.1 TTAL6 = TT Al-Alloys Database v6.1 TTAL5 = TT Al-Alloys Database v5.1 TTAL4 = TT Al-Alloys Database v4.1 TTAL3 = TT Al-Alloys Database v3.1

TTMG5 = TT Mg-Alloys Database v5.1 TTMG4 = TT Mg-Alloys Database v4.2 TTMG3 = TT Mg-Alloys Database v3.1 TTMG2 = TT Mg-Alloys Database v2.1 TTZR1 = TT Zr-Alloys Database v1.1 TCAQ2 = TCS Aqueous Solution Database v2.7 AQS2 = TGG Aqueous Solution Database v2.5 GCE2 = TGG Geochemical/Environmental TDB v2.3 CCC1 = CCT Cemented Carbides Database v1.0 PURE5 = SGTE Unary (Pure Elements) TDB v5.1 PSUB = TCS Public Pure Substances TDB v1.2 PBIN = TCS Public Binary Alloys TDB v1.2 PTERN = TCS Public Ternary Alloys TDB v1.3 PKP = Kaufman Binary Alloys TDB v1.1 PCHAT = Chatenay-Malabry Binary Alloys TDB v1.1 PG35 = G35 Binary Semi-Conductors TDB v1.2 PION = TCS Public Ionic Solutions TDB v1.1 PAQ2 = TCS Public Aqueous Soln (SIT) TDB v2.4 PAQS2 = TCS Public Aqueous Soln (HKF) TDB v2.4 PGEO = Saxena Pure Minerals Database v1.2 MOB2 = TCS Alloys Mobility Database v2.4 MOB1 = TCS Alloys Mobility Database v1.3 MOBFE1 = TCS Steels/Fe-Alloys Mobility Database v1.0 MOBFE2 = TCS Steels/Fe-Alloys Mobility Database v2.0 MOBNI2 = TCS Ni-Alloys Mobility Database v2.4 MOBNI1 = TCS Ni-Alloys Mobility Database v1.0 MOBAL3 = TCS Al-Alloys Mobility Database v3.0 MOBAL2 = TCS Al-Alloys Mobility Database v2.0 MOBAL1 = TCS Al-Alloys Mobility Database v1.0 MOBTI1 = TCS Ti-Alloys Mobility Database v1.0 BISH = Bishop Dilute Al-Alloys MDB v1.0 OIKA = Oikawa Dilute Fe-Alloys MDB v1.0 PFRIB = Fridberg Dilute Fe-Alloys MDB v1.0 USER = User defined Database


FE VA DEFINEDAPP: def-sys fe c FE C DEFINEDAPP: rej ph * all BCC_A2 FCC_A1 REJECTEDAPP: res ph fcc bcc FCC_A1 BCC_A2 RESTOREDAPP: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS .... -OK-APP:APP: @@APP: @@ ENTER THE DICTRA MONITOR WHERE WE WILL SETUP OUR SYSTEMAPP: @@APP: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> @@DIC> @@ ENTER GLOBAL CONDITION T.DIC> @@DIC> @@ WE ASSUME THAT THE COOLING RATE IS 10K/MINUTE DOWN TO 1050K.DIC> @@DIC> set-cond

GLOBAL OR BOUNDARY CONDITION /GLOBAL/: globVARIABLE : TLOW TIME LIMIT /0/: 0T(TIME,X)= 1173-time*0.1667;HIGH TIME LIMIT /*/: 738

ANY MORE RANGES /N/: yT(TIME,X)= 1050;HIGH TIME LIMIT /*/: *ANY MORE RANGES /N/: NDIC>DIC> @@DIC> @@ WE START BY ENTERING REGION austenite WHEREIN WE PUT THE fcc PHASEDIC> @@DIC> enter-regionREGION NAME : austeniteDIC>DIC> @@DIC> @@ ENTER GRID INTO THE REGION.DIC> @@DIC> enter-gridREGION NAME : /AUSTENITE/: austeniteWIDTH OF REGION /1/: 20e-4TYPE /LINEAR/: geometricNUMBER OF POINTS /50/: 50VALUE OF R IN THE GEOMETRICAL SERIE : 1.05DIC>DIC> @@DIC> @@ ENTER ACTIVE PHASES INTO REGIONSDIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: actREGION NAME : /AUSTENITE/: austenitePHASE TYPE /MATRIX/: matrixPHASE NAME: /NONE/: fcc#1DIC>DIC> @@DIC> @@ ENTER INACTIVE PHASES INTO REGIONSDIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: inactATTACH TO REGION NAMED /AUSTENITE/: austeniteATTACHED TO THE RIGHT OF AUSTENITE /YES/: noPHASE NAME: /NONE/: bcc REQUIRED DRIVING FORCE FOR PRECIPITATION: /1E-05/: 1e-5CONDITION TYPE /CLOSED_SYSTEM/: closedDIC>DIC> @@DIC> @@ ENTER INITIAL COMPOSITION INTO FCC.DIC> @@DIC> enter-compositionREGION NAME : /AUSTENITE/: austenitePHASE NAME: /FCC_A1/: fcc#1COMPOSITION TYPE /MOLE_FRACTION/: w-pPROFILE FOR /C/: CTYPE /LINEAR/: linVALUE OF FIRST POINT : 0.15VALUE OF LAST POINT : /0.15/: 0.15DIC>DIC> @@DIC> @@ BOUNDARY CONDITION WILL BE A CLOSED SYSTEM AS WE DO NOT SPECIFYDIC> @@ ANYTHING ELSE.DIC> @@DIC>DIC> @@DIC> @@ SET THE SIMULATION TIMEDIC> @@DIC> set-simulation-timeEND TIME FOR INTEGRATION /.1/: 738AUTOMATIC TIMESTEP CONTROL /YES/:MAX TIMESTEP DURING INTEGRATION /73.8/:INITIAL TIMESTEP : /1E-07/:SMALLEST ACCEPTABLE TIMESTEP : /1E-07/:DIC>DIC>DIC> @@DIC> @@ WE USE IMPLICIT (1) TIME INTEGRATION IN THIS CASE INSTEAD OF THEDIC> @@ MORE ACCURATE BUT LESS STABLE TRAPETZOIDAL METHOD WHICH IS THEDIC> @@ DEFAULT METHOD.DIC> @@

DIC> s-s-cNS01A PRINT CONTROL : /0/:FLUX CORRECTION FACTOR : /1/:NUMBER OF DELTA TIMESTEPS IN CALLING MULDIF: /2/:CHECK INTERFACE POSITION /NO/:VARY POTENTIALS OR ACTIVITIES : /ACTIVITIES/:ALLOW AUTOMATIC SWITCHING OF VARYING ELEMENT : /YES/:SAVE WORKSPACE ON FILE (YES,NO,0-999) /YES/:DEGREE OF IMPLICITY WHEN INTEGRATING PDEs (0 -> 0.5 -> 1): /.5/: 1.0MAX TIMESTEP CHANGE PER TIMESTEP : /2/:USE FORCED STARTING VALUES IN EQUILIBRIUM CALCULATION /NO/:ALWAYS CALCULATE STIFFNES MATRIX IN MULDIF /YES/:CALCULATE RESIDUAL FOR DEPENDENT COMPONENT /NO/:DIC> @@DIC> @@ SAVE THE SETUP ON A NEW STORE FILE AND EXIT DICTRADIC> @@DIC> save exb1c YDIC>DIC> set-inter --OK---DIC>DIC> CPU time 1 seconds


SYS:SYS:SYS:SYS:SYS:SYS: @@ exb1c_run.DCMSYS:SYS: @@SYS: @@ FILE FOR RUNNING EXAMPLE exb1cSYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exb1c OKDIC>DIC> @@DIC> @@ START THE SIMULATIONDIC> @@DIC> sim Automatic start values will be set Old start values kept Automatic start values will be set Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: C = .00698495916383108 FE = 1 TOTAL SIZE OF SYSTEM: .002 [m] U-FRACTION IN SYSTEM: C = .00698495916383108 FE = 1 TOTAL SIZE OF SYSTEM: .002 [m] 2 GRIDPOINT(S) ADDED TO CELL #1 REGION: AUSTENITE












: : :

: POSITION OF INTERFACE R_BCC_A2 / AUSTENITE IS 0.13815091E-02 U-FRACTION IN SYSTEM: C = .00696417150995709 FE = 1 TOTAL SIZE OF SYSTEM: .002 [m]

1 GRIDPOINT(S) REMOVED FROM CELL #1 REGION: R_BCC_A2

CPU time used in timestep 0 seconds 2.60597289021271837E-030 TIME = 0.10000000E+10 DT = 51297468. SUM OF SQUARES = 0.26059729E-29 CELL # 1 VELOCITY AT INTERFACE # 2 IS -0.26193410E-18 AND -0.26193410E-18 POSITION OF INTERFACE R_BCC_A2 / AUSTENITE IS 0.13815091E-02 U-FRACTION IN SYSTEM: C = .00696417164696987 FE = 1 TOTAL SIZE OF SYSTEM: .002 [m]

MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE DELETING TIME-RECORD FOR TIME 735.78417 DELETING TIME-RECORD FOR TIME 738.00000 DELETING TIME-RECORD FOR TIME 740.21583 DELETING TIME-RECORD FOR TIME 744.64749 DELETING TIME-RECORD FOR TIME 753.51081 DELETING TIME-RECORD FOR TIME 771.23744 DELETING TIME-RECORD FOR TIME 806.69071 DELETING TIME-RECORD FOR TIME 877.59725 DELETING TIME-RECORD FOR TIME 1019.4103 DELETING TIME-RECORD FOR TIME 1303.0365 DELETING TIME-RECORD FOR TIME 1870.2888 DELETING TIME-RECORD FOR TIME 3004.7935 DELETING TIME-RECORD FOR TIME 5273.8029 DELETING TIME-RECORD FOR TIME 9811.8216 DELETING TIME-RECORD FOR TIME 18887.859 DELETING TIME-RECORD FOR TIME 37039.934 DELETING TIME-RECORD FOR TIME 73344.083 DELETING TIME-RECORD FOR TIME 145952.38 DELETING TIME-RECORD FOR TIME 291168.98 DELETING TIME-RECORD FOR TIME 581602.18 DELETING TIME-RECORD FOR TIME 1162468.6 DELETING TIME-RECORD FOR TIME 2324201.4 DELETING TIME-RECORD FOR TIME 4647666.9 DELETING TIME-RECORD FOR TIME 9294598.1 DELETING TIME-RECORD FOR TIME 18588460. DELETING TIME-RECORD FOR TIME 37176185. DELETING TIME-RECORD FOR TIME 74351634. DELETING TIME-RECORD FOR TIME 0.14870253E+09 DELETING TIME-RECORD FOR TIME 0.24870253E+09 DELETING TIME-RECORD FOR TIME 0.34870253E+09 DELETING TIME-RECORD FOR TIME 0.44870253E+09 DELETING TIME-RECORD FOR TIME 0.54870253E+09 DELETING TIME-RECORD FOR TIME 0.64870253E+09 DELETING TIME-RECORD FOR TIME 0.74870253E+09 DELETING TIME-RECORD FOR TIME 0.84870253E+09

KEEPING TIME-RECORD FOR TIME 0.94870253E+09 AND FOR TIME 0.10000000E+10 WORKSPACE RECLAIMEDDIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC> @@DIC> @@ THE SIMULATION IS FINISHEDDIC> @@DIC>DIC> set-inter --OK---DIC>DIC> CPU time 10 seconds


SYS:

SYS:SYS:SYS:SYS: @@ exb1c_plot.DCMSYS:SYS: @@SYS: @@ FILE FOR GENERATING GRAPHICAL OUTPUT FOR EXAMPLE b1cSYS: @@SYS:SYS: @@SYS: @@ GO TO THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exb1c OKDIC>DIC> @@DIC> @@ GO TO THE POST PROCESSORDIC> @@DIC> post


POST-1:POST-1:POST-1: @@POST-1: @@ PLOT TEMPERATURE VS. TIMEPOST-1: @@POST-1: s-d-a y tPOST-1: s-d-a x time INFO: Time is set as independent variablePOST-1: s-p-cCONDITION /TIME/: interfaceINTERFACE : austeniteUPPER OR LOWER INTERFACE OF REGION AUSTENITE#1 /LOWER/: lowerPOST-1: s-s-s x n 0 1000POST-1:POST-1: plot SCREEN

POST-1:POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: @@POST-1: @@ PLOT VS. LOG TIMEPOST-1: @@POST-1: set-axis-type x logPOST-1: s-s-s x n 10 1e9POST-1:POST-1: plot SCREENPOST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: @@POST-1: @@ PLOT THE POSITION OF THE BCC/FCC INTERPHASEPOST-1: @@

POST-1: s-d-aAXIS (X, Y OR Z) : yVARIABLE : positionINTERFACE : austeniteUPPER OR LOWER INTERFACE OF REGION AUSTENITE#1 /LOWER/: lowerPOST-1:POST-1: plot SCREEN

POST-1:POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: @@POST-1: @@ PLOT THE CARBON CONCENTRATION VS. DISTANCEPOST-1: @@POST-1: s-d-a y w-p cPOST-1: s-d-a x dis glob INFO: Distance is set as independent variablePOST-1: s-p-c time 500,700,1200,2000POST-1: set-axis-type x linPOST-1: s-s-s x n 0 3e-4POST-1:POST-1: plot SCREEN

POST-1:POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1: set-inter --OK---POST-1: CPU time 1 seconds


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Example b2

Cementite dissolution in an Fe-Cr-C alloy

T = 1183 K

●● ●

●●●

●

ν

Cem

FCC


SYS:SYS:SYS:SYS: @@SYS: @@ In order to achieve the correct average composition in the calculationSYS: @@ it is necessary to take into account the fact that the calculation inSYS: @@ DICTRA is setup using the volume fraction of the phases. To calculateSYS: @@ the initiale state at the heattreatment temperature we need first toSYS: @@ determine the state at the normalizing temperature. To calculate theSYS: @@ volume fraction of the phases we need to enter a number of functionsSYS: @@ that calculate these quantities. NOTE: The volume fractions areSYS: @@ determined by assuming that only the substitutional componentsSYS: @@ contribute to the volume of system, whereas the interstitial componentsSYS: @@ don’t.SYS: @@SYS: @@ The total radius of the system can be calculated from the relation:SYS: @@SYS: @@ 3SYS: @@ R VSYS: @@ cem cem fSYS: @@ ---- = ---- = VSYS: @@ 3 cemSYS: @@ R VSYS: @@ tot totSYS: @@SYS: @@SYS: @@SYS: @@ RETRIEVE DATA FROM DATABASESYS: @@SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ USE SSOL DATABASE FOR THERMODYNAMIC DATATDB_TCFE7: @@TDB_TCFE7: sw ptern Current database: TCS Public Ternary Alloys TDB v1.3

VA DEFINEDTDB_PTERN: def-sys fe cr c FE CR C DEFINEDTDB_PTERN: rej ph * all LIQUID:L FCC_A1 BCC_A2 HCP_A3 GRAPHITE SIGMA CEMENTITE M3C2 M7C3 M23C6 V3C2 REJECTEDTDB_PTERN: res ph fcc bcc cem FCC_A1 BCC_A2 CEMENTITE RESTOREDTDB_PTERN: get REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’Alan Dinsdale, SGTE Data for Pure Elements, Calphad Vol 15(1991) p 317 -425, also in NPL Report DMA(A)195 Rev. August 1990’ ’Byeong-Joo Lee, unpublished revision (1991); C-Cr-Fe-Ni’ ’P. Gustafson, Scan. J. Metall. vol 14, (1985) p 259-267 TRITA 0237 (1984); C-FE’ ’J-O Andersson, B. Sundman, CALPHAD Vol 11, (1987), p 83-92 TRITA 0270

(1986); CR-FE’ ’J-O Andersson, Calphad Vol 11 (1987) p 271-276, TRITA 0314; C-CR’ ’Pingfang Shi (2006), TCS PTERN Public Ternary Alloys Database, v1.2; Modified L0(BCC,Fe,C) and L0(BCC,Cr,C) parameters at high temperatures.’ ’J-O Andersson, Met. Trans A, Vol 19A, (1988) p 627-636 TRITA 0207 (1986); C-CR-FE’ -OK-TDB_PTERN:TDB_PTERN: @@TDB_PTERN: @@ SWITCH TO MOBILITY DATABASE TO RETRIEVE MOBILITY DATATDB_PTERN: @@TDB_PTERN: app mobfe2 Current database: TCS Steels/Fe-Alloys Mobility Database v2.0


VA DEFINEDAPP: def-sp fe cr c FE CR C DEFINEDAPP: rej ph * all BCC_A2 CEMENTITE FCC_A1 FE4N_LP1 HCP_A3 LIQUID:L REJECTEDAPP: res ph fcc cementite FCC_A1 CEMENTITE RESTOREDAPP: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’This parameter has not been assessed’ ’J. Agren: Scripta Met. 20(1986)1507-1510; C diff in fcc C-Fe’ ’B. Jönsson: Z. Metallkunde 85(1994)502-509; C diffusion in fcc Cr-Fe-Ni’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Cr and Fe diffusion fcc Cr-Fe’ ’B. Jönsson: Scand. J. Metall. 23(1994)201-208; Fe and Ni diffusion fcc Fe -Ni’ ’B. Jönsson: Z. Metallkunde 85(1994)498-501; C and N diffusion in bcc Cr -Fe-Ni’ ’B. Jönsson: ISIJ International, 35(1995)1415-1421; Cr, Fe and Ni diffusion bcc Cr-Fe-Ni’ ’B. Jönsson: Z. Metallkunde 83(1992)349-355; Cr, Co, Fe and Ni diffusion in bcc Fe’ ’This parameter has been estimated’ -OK-APP:APP: @@APP: @@ ENTER THE POLY-3 MONITORAPP: @@APP: go p-3 attempt to request license:TC_FULL got license :TC_FULL releasing license :TC_DLL

POLY version 3.32POLY_3:POLY_3: @@POLY_3: @@ SET THE CONDITIONS AT THE NORMALIZING TEMPERATUREPOLY_3: @@POLY_3: set-cond T=1008,P=101325,N=1POLY_3: set-cond X(CR)=0.0206,X(C)=0.0391POLY_3:POLY_3:POLY_3: @@POLY_3: @@ ENTER FUNCTIONS IN ORDER TO DETERMINE THE VOLUME-FRACTIONSPOLY_3: @@POLY_3:POLY_3: @@ Radius of the cementite particlePOLY_3: ent-symb var rcem=0.5255e-6;POLY_3:

POLY_3: @@ total number of moles of substitutional componentsPOLY_3: ent-symb func nstot=n(fe)+n(cr);POLY_3:POLY_3: @@ number of moles of substitutional components in cementitePOLY_3: ent-symb func nscem=n(cem,fe)+n(cem,cr);POLY_3:POLY_3: @@ volume fraction (U-fraction) of cementitePOLY_3: ent-symb func vfcem=nscem/nstot;POLY_3:POLY_3: @@ total radius of the systemPOLY_3: ent-symb func rtot=rcem/vfcem**(1/3);POLY_3:POLY_3: @@ radius of the surrounding austenite matrixPOLY_3: ent-symb func rmat=rtot-rcem;POLY_3:POLY_3:POLY_3: @@POLY_3: @@ COMPUTE THE EQUILIBRIUMPOLY_3: @@POLY_3: compute-eq Using global minimization procedure Calculated 3775 grid points in 0 s Found the set of lowest grid points in 0 s Calculated POLY solution 0 s, total time 0 sPOLY_3:POLY_3:POLY_3: @@POLY_3: @@ SHOW THE COMPUTED VALUES THAT ARE TO BE USED IN THE DICTRA CALCULATIONPOLY_3: @@POLY_3: show rmat RMAT=5.3926054E-7POLY_3: show w(cem,cr),w(bcc,cr),w(bcc,c) W(CEMENTITE,CR)=0.12423326 W(BCC_A2,CR)=4.6615447E-3 W(BCC_A2,C)=1.5135207E-4POLY_3:POLY_3: ent var wmatcr=w(bcc,cr);POLY_3: ent var wmatc=w(bcc,c);POLY_3: ent var wcemcr=w(cem,cr);POLY_3:POLY_3:POLY_3: @@POLY_3: @@ ENTER THE DICTRA MONITORPOLY_3: @@POLY_3: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_FULL NO TIME STEP DEFINEDDIC>DIC> @@DIC> @@ ENTER GLOBAL CONDITION TDIC> @@DIC> set-cond glob t 0 1183; * n

DIC>DIC> @@DIC> @@ ENTER REGIONS carb AND ausDIC> @@DIC> enter-regionREGION NAME : carbDIC>DIC> enter-regionREGION NAME : ausATTACH TO REGION NAMED /CARB/:ATTACHED TO THE RIGHT OF CARB /YES/:DIC> @@DIC> @@ ENTER GEOMTRICAL GRIDS INTO THE REGIONSDIC> @@DIC>DIC> @@DIC> @@ THE INITIAL SIZE OF THE CEMENTITE PARTICLE IS ASSUMED TO BE KNOWNDIC> @@ (IN THIS CASE WE TAKE OUR VALUE FROM LIU ET AL. WHO ESTIMATED THEDIC> @@ AVERAGE INITIAL DIAMETER OF THE PARTICLES TO 1.051E-6 METERS).

DIC> @@DIC> enter-gridREGION NAME : /CARB/: carbWIDTH OF REGION /1/: rcemTYPE /LINEAR/: geoNUMBER OF POINTS /50/: 16VALUE OF R IN THE GEOMETRICAL SERIE : 0.80DIC>DIC> @@DIC> @@ THE SIZE OF THE FCC REGION WE MAY CALCULATE FROM A MASSBALANCEDIC> @@ AFTER ESTIMATING THE INITIAL COMPOSITIONS IN THE TWO PHASES.DIC> @@DIC> enter-gridREGION NAME : /AUS/: ausWIDTH OF REGION /1/: rmatTYPE /LINEAR/: geoNUMBER OF POINTS /50/: 16VALUE OF R IN THE GEOMETRICAL SERIE : 1.25DIC>DIC> @@DIC> @@ ENTER PHASES INTO REGIONSDIC> @@DIC> enter-phase act carb matrix cementiteDIC> enter-phase act aus matrix fcc#1DIC>DIC> @@DIC> @@ ENTER INITIAL COMPOSITIONS IN THE PHASESDIC> @@DIC> enter-compositionREGION NAME : /CARB/: carbPHASE NAME: /CEMENTITE/: cementiteCOMPOSITION TYPE /MOLE_FRACTION/: weig-fractionPROFILE FOR /CR/: cr lin wcemcr wcemcrDIC>DIC> enter-compositionREGION NAME : /AUS/: ausPHASE NAME: /FCC_A1#1/: fcc#1DEPENDENT COMPONENT ? /FE/: feCOMPOSITION TYPE /MOLE_FRACTION/: weig-fractionPROFILE FOR /C/: CR lin wmatcr wmatcrPROFILE FOR /CR/: C lin wmatc wmatcDIC>DIC> @@DIC> @@ SET SPHERICAL GEOMETRYDIC> @@DIC> enter-geoGEOMETRICAL EXPONENT /0/: 2DIC>DIC> @@DIC> @@ SET THE SIMULATION TIME AND VARIOUS SIMULATION PARAMETERSDIC> @@DIC> set-simulation-timeEND TIME FOR INTEGRATION /.1/: 10000AUTOMATIC TIMESTEP CONTROL /YES/:MAX TIMESTEP DURING INTEGRATION /1000/:INITIAL TIMESTEP : /1E-07/:SMALLEST ACCEPTABLE TIMESTEP : /1E-07/:DIC>DIC>DIC> @@DIC> @@ SAVE THE SETUP ON A NEW STORE FILE AND EXITDIC> @@DIC> save exb2 YDIC>DIC> set-inter --OK---DIC>DIC> CPU time 2 seconds


SYS:SYS:SYS:SYS:SYS:SYS: @@ exb2_run.DCMSYS:SYS: @@SYS: @@ READ THE SETUP FROM FILE AND START THE SIMULATIONSYS: @@SYS:SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exb2 OKDIC> sim Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set Trying old scheme 4 GENERATING STARTING VALUES FOR CELL # 1 INTERFACE # 2 DETERMINING INITIAL EQUILIBRIUM VALUES DETERMINED ACTIVITIES ACR(CR) 1.37816680426E-04

Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: C = .0406910188418179 CR = .0214382349908298 FE = .978561765139677 TOTAL SIZE OF SYSTEM: 5.05643526262E-18 [m^3] U-FRACTION IN SYSTEM: C = .0406910188418179 CR = .0214382349908298 FE = .978561765139677 TOTAL SIZE OF SYSTEM: 5.05643526262E-18 [m^3] 13 GRIDPOINT(S) ADDED TO CELL #1 REGION: CARB 15 GRIDPOINT(S) ADDED TO CELL #1 REGION: AUS 5.50643817181622028E-019 TIME = 0.10000000E-06 DT = 0.10000000E-06 SUM OF SQUARES = 0.55064382E-18 CELL # 1 VELOCITY AT INTERFACE # 2 IS -0.31659470E-02 AND -0.31659470E-02 POSITION OF INTERFACE CARB / AUS IS 0.52518341E-06 U-FRACTION IN SYSTEM: C = .0407188242387819 CR = .0214514767018889 FE = .978548523428618 TOTAL SIZE OF SYSTEM: 5.05643526262E-18 [m^3]

CPU time used in timestep 2 seconds 4 GRIDPOINT(S) ADDED TO CELL #1 REGION: CARB 4 GRIDPOINT(S) ADDED TO CELL #1 REGION: AUS 1.37347940988144320E-017 TIME = 0.30000000E-06 DT = 0.20000000E-06 SUM OF SQUARES = 0.13734794E-16 CELL # 1 VELOCITY AT INTERFACE # 2 IS -0.27103307E-03 AND -0.27103307E-03 POSITION OF INTERFACE CARB / AUS IS 0.52512920E-06 U-FRACTION IN SYSTEM: C = .0407211599900385 CR = .0214536932079342 FE = .978546306922573 TOTAL SIZE OF SYSTEM: 5.05643526262E-18 [m^3]

CPU time used in timestep 1 seconds 2 GRIDPOINT(S) ADDED TO CELL #1 REGION: CARB 4.18380343408851440E-022 TIME = 0.70000000E-06 DT = 0.40000000E-06 SUM OF SQUARES = 0.41838034E-21 CELL # 1 VELOCITY AT INTERFACE # 2 IS -0.26958742E-03 AND -0.26958742E-03 POSITION OF INTERFACE CARB / AUS IS 0.52502136E-06 U-FRACTION IN SYSTEM: C = .0407219750904168 CR = .0214580640959695 : : :

: FE = .977633108676117 TOTAL SIZE OF SYSTEM: 5.05643526262E-18 [m^3]

CPU time used in timestep 3 seconds 1.00468502645812712E-017 TIME = 10000.000 DT = 496.00194 SUM OF SQUARES = 0.10046850E-16 CELL # 1 VELOCITY AT INTERFACE # 2 IS -0.11803670E-10 AND -0.11803670E-10 POSITION OF INTERFACE CARB / AUS IS 0.21896266E-06 U-FRACTION IN SYSTEM: C = .040746386716021 CR = .022353455424357 FE = .97764654470615 TOTAL SIZE OF SYSTEM: 5.05643526262E-18 [m^3]

MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE DELETING TIME-RECORD FOR TIME 0.0000000 DELETING TIME-RECORD FOR TIME 0.10000000E-06 DELETING TIME-RECORD FOR TIME 0.30000000E-06 DELETING TIME-RECORD FOR TIME 0.70000000E-06 DELETING TIME-RECORD FOR TIME 0.15000000E-05 DELETING TIME-RECORD FOR TIME 0.31000000E-05 DELETING TIME-RECORD FOR TIME 0.63000000E-05 DELETING TIME-RECORD FOR TIME 0.12700000E-04 DELETING TIME-RECORD FOR TIME 0.25500000E-04 DELETING TIME-RECORD FOR TIME 0.51100000E-04 DELETING TIME-RECORD FOR TIME 0.10230000E-03 DELETING TIME-RECORD FOR TIME 0.20470000E-03 DELETING TIME-RECORD FOR TIME 0.40950000E-03 DELETING TIME-RECORD FOR TIME 0.81910000E-03 DELETING TIME-RECORD FOR TIME 0.16383000E-02 DELETING TIME-RECORD FOR TIME 0.31928011E-02 DELETING TIME-RECORD FOR TIME 0.59252610E-02 DELETING TIME-RECORD FOR TIME 0.10420494E-01 DELETING TIME-RECORD FOR TIME 0.17499069E-01 DELETING TIME-RECORD FOR TIME 0.28727859E-01 DELETING TIME-RECORD FOR TIME 0.47685507E-01 DELETING TIME-RECORD FOR TIME 0.84291033E-01 DELETING TIME-RECORD FOR TIME 0.15750209 DELETING TIME-RECORD FOR TIME 0.30392419 DELETING TIME-RECORD FOR TIME 0.56758875 DELETING TIME-RECORD FOR TIME 1.0949179 DELETING TIME-RECORD FOR TIME 1.4457707 DELETING TIME-RECORD FOR TIME 1.6389221 DELETING TIME-RECORD FOR TIME 2.0252248 DELETING TIME-RECORD FOR TIME 2.7978303 DELETING TIME-RECORD FOR TIME 4.3430412 DELETING TIME-RECORD FOR TIME 7.4334632 DELETING TIME-RECORD FOR TIME 13.614307 DELETING TIME-RECORD FOR TIME 25.975995 DELETING TIME-RECORD FOR TIME 50.699370 DELETING TIME-RECORD FOR TIME 100.14612 DELETING TIME-RECORD FOR TIME 199.03962 DELETING TIME-RECORD FOR TIME 396.82663 DELETING TIME-RECORD FOR TIME 792.40063 DELETING TIME-RECORD FOR TIME 1583.5486 DELETING TIME-RECORD FOR TIME 2503.9981 DELETING TIME-RECORD FOR TIME 3503.9981 DELETING TIME-RECORD FOR TIME 4503.9981 DELETING TIME-RECORD FOR TIME 5503.9981 DELETING TIME-RECORD FOR TIME 6503.9981 DELETING TIME-RECORD FOR TIME 7503.9981 DELETING TIME-RECORD FOR TIME 8503.9981



SYS:

SYS:SYS:SYS:SYS: @@ exb2_plot.DCMSYS:SYS: @@SYS: @@ FILE FOR GENERATING GRAPHICAL OUTPUT FOR EXAMPLE b2SYS: @@SYS:SYS: @@SYS: @@ GO TO THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exb2 OKDIC>DIC> @@DIC> @@ GO TO THE POST PROCESSORDIC> @@DIC> post


POST-1:POST-1: @@POST-1: @@ LET US PLOT CHROMIUM CONCENTRATION PROFILESPOST-1: @@ WE THEN SET DISTANCE AS X-AXIS (NOTE THAT DISTANCE IS SET ASPOST-1: @@ INDEPENDENT VARIABLE AUTOMATICALLY) AND U-FRACTION CARBON AS Y-AXISPOST-1: @@ REMEMBER THAT ONE ALSO HAS TO SET PLOT CONDITIONPOST-1: @@POST-1: @@ NOTICE THAT ALL DISTANCES IN THE DATA FILE ARE GIVEN RELATIVE TO THEPOST-1: @@ CEM/FCC INTERFACE. FOR THIS REASON ONE HAS TO GIVE AN OFFSET TO THEPOST-1: @@ DATA ACCORDING TO THE ACTUAL PARTICLE RADIUS AT THE SPECIFIED TIME.POST-1: @@POST-1: enter-symbFunction or table /FUNCTION/: funcNAME: rdistFUNCTION: gd-poi(carb,u);POST-1:POST-1: s-d-a x rdistPOST-1:POST-1: s-i-vVARIABLE /TIME/: distDISTANCE : /GLOBAL/: gloPOST-1:POST-1: s-d-a y uf(cr)POST-1:POST-1: s-p-c time 10POST-1:POST-1: @@POST-1: @@ SET TITLE ON DIAGRAMPOST-1: @@POST-1: set-title Figure b2.1POST-1:POST-1: plo SCREEN

POST-1:POST-1:POST-1:POST-1:

POST-1: @?<_hit_return_to_continue_>POST-1:POST-1: @@POST-1: @@ INCLUDE EXPERIMENTAL DATAPOINTS ON THE FIGURE FOR COMPARISIONPOST-1: @@POST-1: @@ FIRST LIST DATASETSPOST-1: @@POST-1: app y exb2.expPROLOGUE NUMBER: /0/: 0DATASET NUMBER(s): /-1/: -1 DATASET 1 CONCENTRATION PROFILE T=10S DATASET 2 CONCENTRATION PROFILE T=100S DATASET 3 CONCENTRATION PROFILE T=1000S DATASET 4 CONCENTRATION PROFILE T=10000S DATASET 5 VOLUME FRACTION CEMENTITE VS. TIME DATASET 6 MEAN PARTICLE DIAMETER VS. TIMEPOST-1:POST-1: @@POST-1: @@ SELECT THE PROPER DATASETPOST-1: @@POST-1: app y exb2.expPROLOGUE NUMBER: /0/: 0DATASET NUMBER(s): /-1/: 1POST-1:POST-1: set-title Figure b2.2POST-1: plo SCREENPOST-1:POST-1:POST-1:POST-1:POST-1: @?<_hit_return_to_continue_>POST-1:POST-1: @@POST-1: @@ PLOT ALSO FOR 100, 1000 AND 10000SPOST-1: @@POST-1:POST-1: s-p-c time 100POST-1:POST-1: app y exb2.expPROLOGUE NUMBER: /0/: 0DATASET NUMBER(s): /-1/: 2POST-1:POST-1: set-title Figure b2.3POST-1: plo SCREEN

POST-1:POST-1:POST-1:POST-1:POST-1: @?<_hit_return_to_continue_>POST-1:POST-1:POST-1: s-p-c time 1000POST-1:POST-1: app y exb2.expPROLOGUE NUMBER: /0/: 0DATASET NUMBER(s): /-1/: 3POST-1:POST-1: set-title Figure b2.4POST-1: plo SCREEN

POST-1:POST-1:POST-1:POST-1:POST-1: @?<_hit_return_to_continue_>POST-1:POST-1: s-p-c time 10000POST-1:POST-1: app y exb2.expPROLOGUE NUMBER: /0/: 0DATASET NUMBER(s): /-1/: 4POST-1:POST-1: set-title Figure b2.5

POST-1: plo SCREEN

POST-1:POST-1:POST-1:POST-1:POST-1: @?<_hit_return_to_continue_>POST-1:POST-1: @@POST-1: @@ LET US ALSO PLOT HOW THE VOLUME FRACTION OF CEMENTITE VARIESPOST-1: @@ WITH TIMEPOST-1: @@POST-1: s-d-a y ivv(cem)POST-1: s-s-s y n 0 .15POST-1:POST-1: s-d-a x time INFO: Time is set as independent variablePOST-1: set-axis-type x logPOST-1: s-s-s x n .01 10000POST-1:POST-1: s-p-c integralPOST-1:POST-1: app y exb2.expPROLOGUE NUMBER: /0/: 0DATASET NUMBER(s): /-1/: 5POST-1:POST-1: set-title Figure b2.6POST-1: plo SCREEN

POST-1:POST-1:POST-1:POST-1:POST-1: @?<_hit_return_to_continue_>POST-1:POST-1: @@POST-1: @@ LET US ALSO PLOT HOW THE DIAMETER OF CEMENTITE VARIES WITH TIMEPOST-1: @@POST-1: enter func diam=2*poi(carb,u);POST-1: s-d-a y diamPOST-1:POST-1: s-p-c interface carb upperPOST-1:POST-1: app y exb2.expPROLOGUE NUMBER: /0/: 0DATASET NUMBER(s): /-1/: 6POST-1:POST-1: set-title Figure b2.7POST-1: plo SCREEN

POST-1:POST-1:POST-1:POST-1:POST-1: @?<_hit_return_to_continue_>POST-1:POST-1: set-inter --OK---POST-1: CPU time 1 seconds


0

0.1

0.2

0.3

0.4

0.5

0.6

0.7

UF

(CR

)

-5 -4 -3 -2 -1 0 1 2 3 4 5 610-7

FUNCTION RDIST

DICTRA (2014-06-04:09.46.15) :Figure b2.1TIME = 10

CELL #1


0

0.1

0.2

0.3

0.4

0.5

0.6

0.7

UF

(CR

)

-5 -4 -3 -2 -1 0 1 2 3 4 5 610-7

FUNCTION RDIST

After 10 s


CELL #1


0

0.05

0.10

0.15

0.20

0.25

0.30

0.35

0.40

0.45

0.50

UF

(CR

)

-6 -4 -2 0 2 4 6 810-7

FUNCTION RDIST

After 100 s


CELL #1


0

0.05

0.10

0.15

0.20

0.25

0.30

0.35

UF

(CR

)

-4 -3 -2 -1 0 1 2 3 4 5 6 710-7

FUNCTION RDIST

After 1000 s


CELL #1


0

0.05

0.10

0.15

0.20

0.25

0.30

UF

(CR

)

-4 -2 0 2 4 6 8 1010-7

FUNCTION RDIST

After 10000 s


CELL #1


0

0.05

0.10

0.15

IVV

(CE

M)

10-2 10-1 100 101 102 103 104

TIME

DICTRA (2014-06-04:09.46.15) :Figure b2.6

CELL #1


4

5

6

7

8

9

10

11

10-7

FU

NC

TIO

N D

IAM

10-2 10-1 100 101 102 103 104

TIME

DICTRA (2014-06-04:09.46.15) :Figure b2.7UPPER INTERFACE OF REGION "CARB#1"

CELL #1

Example b3

Dissolution of 23 - carbide in an austenitic matrix

T = 1273 K

●● ●

●●●

●

ν

23 - carbide

FCC

Inactive BCC


SYS:SYS:SYS:SYS:SYS:SYS: @@ exb3_setup.DCMSYS:SYS: @@-------------------------------------------------------------------SYS: @@ SETUP FILE FOR CALCULATING THE DISSOLUTION OF A M23C6 PARTICLE INSYS: @@ AN AUSTENITE MATRIX. A FILM OF FERRITE IS ALLOWED TO NUCLEATE AROUNDSYS: @@ THE CARBIDE DURING THE PERCIPITATION.SYS: @@-------------------------------------------------------------------SYS:SYS: @@SYS: @@ RETRIEVE DATA FROM DATABASESYS: @@SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ USE A PUBLIC DATABASE FOR THERMODYNAMIC DATATDB_TCFE7: @@TDB_TCFE7: sw ptern Current database: TCS Public Ternary Alloys TDB v1.3

VA DEFINEDTDB_PTERN: def-sys fe c cr FE C CR DEFINEDTDB_PTERN: rej ph * LIQUID:L FCC_A1 BCC_A2 HCP_A3 GRAPHITE SIGMA CEMENTITE M3C2 M7C3 M23C6 V3C2 REJECTEDTDB_PTERN: res ph fcc bcc m23 FCC_A1 BCC_A2 M23C6 RESTOREDTDB_PTERN: get REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’Alan Dinsdale, SGTE Data for Pure Elements, Calphad Vol 15(1991) p 317 -425, also in NPL Report DMA(A)195 Rev. August 1990’ ’Byeong-Joo Lee, unpublished revision (1991); C-Cr-Fe-Ni’ ’P. Gustafson, Scan. J. Metall. vol 14, (1985) p 259-267 TRITA 0237 (1984); C-FE’ ’J-O Andersson, B. Sundman, CALPHAD Vol 11, (1987), p 83-92 TRITA 0270 (1986); CR-FE’ ’J-O Andersson, Calphad Vol 11 (1987) p 271-276, TRITA 0314; C-CR’ ’Pingfang Shi (2006), TCS PTERN Public Ternary Alloys Database, v1.2; Modified L0(BCC,Fe,C) and L0(BCC,Cr,C) parameters at high temperatures.’ ’J-O Andersson, Met. Trans A, Vol 19A, (1988) p 627-636 TRITA 0207 (1986); C-CR-FE’ -OK-TDB_PTERN:TDB_PTERN: @@TDB_PTERN: @@ SWITCH TO MOBILITY DATABASE TO RETRIEVE MOBILITY DATATDB_PTERN: @@TDB_PTERN: app mob2 Current database: TCS Alloys Mobility Database v2.4

VA DEFINED GAS:G REJECTEDAPP: def-sys c cr fe C CR FE DEFINEDAPP: rej ph * BCC_A2 CEMENTITE DIAMOND_A4 FCC_A1 FE4N GRAPHITE HCP_A3 KSI_CARBIDE LIQUID:L M23C6 M3C2 M5C2 M7C3 SIGMA REJECTEDAPP: res ph fcc bcc m23 FCC_A1 BCC_A2 M23C6 RESTOREDAPP: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’This parameter has not been assessed’ ’J. Agren: Scripta Met. 20(1986)1507-1510; C diffusion in fcc C-Fe’ ’B. Jönsson: Z. Metallkunde 85(1994)502-509; C diffusion in fcc Cr-Fe-Ni’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Cr and Fe diffusion fcc Cr-Fe’ ’B. Jönsson: Scand. J. Metall. 23(1994)201-208; Fe and Ni diffusion fcc Fe-Ni’ ’B. Jönsson: Z. Metallkunde 85(1994)498-501; C and N diffusion in bcc Cr-Fe-Ni’ ’B. Jönsson: ISIJ International, 35(1995)1415-1421; Cr, Fe and Ni diffusion bcc Cr-Fe-Ni’ ’B. Jönsson: Z. Metallkunde 83(1992)349-355; Cr, Co, Fe and Ni diffusion in bcc Fe’ -OK-APP:APP: @@APP: @@ ENTER THE DICTRA MONITORAPP: @@APP: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINED *** ENTERING M23C6 AS A DIFFUSION NONE PHASEDIC>DIC> @@DIC> @@ ENTER GLOBAL CONDITION TDIC> @@DIC> set-cond glob T 0 1273; * N

DIC>DIC> @@DIC> @@ ENTER REGIONS carbide AND matrixDIC> @@DIC> enter-region carbideDIC> enter-region matrixATTACH TO REGION NAMED /CARBIDE/:ATTACHED TO THE RIGHT OF CARBIDE /YES/:DIC> @@DIC> @@ WE ASSUME SOME REASONABLE SIZE OF THE CARBIDE PARTICLEDIC> @@DIC> enter-grid carbide 5.00000000E-7 lin 32DIC>DIC> @@DIC> @@ THE SIZE OF THE FCC REGION WE MAY CALCULATE FROM A MASSBALANCEDIC> @@ AFTER ESTIMATING THE INITIAL COMPOSITIONS IN THE TWO PHASES.DIC> @@DIC> enter-grid matrix 5.55859755E-7 lin 32DIC>

DIC> @@DIC> @@ ENTER PHASES INTO REGION MATRIX, BOUNDARY CONDITIONS ARE GIVENDIC> @@ IF THE INACTIVE PHASE bcc IS NUCLEATEDDIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: actREGION NAME : /CARBIDE/: matrixPHASE TYPE /MATRIX/: matrixPHASE NAME: /NONE/: fcc#1DIC>DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: inactATTACH TO REGION NAMED /MATRIX/: matrixATTACHED TO THE RIGHT OF MATRIX /YES/: noPHASE NAME: /NONE/: bcc#1DEPENDENT COMPONENT ? /FE/: fe REQUIRED DRIVING FORCE FOR PRECIPITATION: /1E-05/:CONDITION TYPE /CLOSED_SYSTEM/: closedDIC>DIC> @@DIC> @@ ENTER PHASE INTO REGION carbideDIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: actREGION NAME : /CARBIDE/: carbidePHASE TYPE /MATRIX/: matrixPHASE NAME: /NONE/: m23c6DIC>DIC> @@DIC> @@ ENTER COMPOSITIONS INTO THE PHASESDIC> @@DIC> enter-compositionREGION NAME : /CARBIDE/: carbidePHASE NAME: /M23C6/: m23c6DEPENDENT COMPONENT ? /FE/: feCOMPOSITION TYPE /MOLE_FRACTION/: mole-fractionPROFILE FOR /CR/: cr lin 0.55079807 0.55079807DIC>DIC>DIC> enter-compositionREGION NAME : /MATRIX/: matrixPHASE NAME: /FCC_A1#1/: fcc#1DEPENDENT COMPONENT ? /FE/: feCOMPOSITION TYPE /MOLE_FRACTION/: mole-fractionPROFILE FOR /C/: cr lin 8.5203899E-2 8.5203899E-2PROFILE FOR /CR/: c lin 1.8072433E-4 1.8072433E-4DIC>DIC> @@DIC> @@ SET SPHERICAL GEOMETRYDIC> @@DIC> enter-geoGEOMETRICAL EXPONENT /0/: 2DIC>DIC> @@DIC> @@ SET THE SIMULATION TIME AND VARIOUS SIMULATION PARAMETERSDIC> @@DIC> set-simulation-timeEND TIME FOR INTEGRATION /.1/: 8000AUTOMATIC TIMESTEP CONTROL /YES/:MAX TIMESTEP DURING INTEGRATION /800/:INITIAL TIMESTEP : /1E-07/:SMALLEST ACCEPTABLE TIMESTEP : /1E-07/:DIC> @@DIC> @@ VARY POTENTIALS INSTEAD OF ACTIVITIESDIC> @@DIC> @@set-simulation-conditions ,,,,POTENTIALS,,,,,,,,,DIC>DIC> @@DIC> @@ SAVE THE SETUP ON A NEW STORE FILEDIC> @@DIC> save exb3 YDIC>DIC>DIC>

DIC> set-inter --OK---DIC>DIC> CPU time 2 seconds


SYS:SYS:SYS:SYS:SYS:SYS: @@ exb3_run.DCMSYS:SYS: @@SYS: @@ FILE FOR RUNNING EXAMPLE b3SYS: @@SYS:SYS: @@SYS: @@ ENTER DICTRA MONITOR AND READ THE SETUP FROM FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exb3 OKDIC>DIC> @@DIC> @@ WHEN THE FERRITE NUCLEATES WE USE DEFAULT VALUESDIC> @@ AS STARTING VALUES FOR THE WIDTH OF THE NEW REGIONDIC> @@ AND THE VELOCITY OF THE INTERFACESDIC> @@DIC>DIC> @@DIC> @@ START THE SIMULATIONDIC> @@DIC> sim yes Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set Trying old scheme 4 GENERATING STARTING VALUES FOR CELL # 1 INTERFACE # 2 DETERMINING INITIAL EQUILIBRIUM VALUES DETERMINED ACTIVITIES ACR(CR) .00193764096642

Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: C = .0278637912207471 CR = .149918318671311 FE = .850081681459197 TOTAL SIZE OF SYSTEM: 4.93068569406E-18 [m^3] U-FRACTION IN SYSTEM: C = .0278637912207471 CR = .149918318671311 FE = .850081681459197 TOTAL SIZE OF SYSTEM: 4.93068569406E-18 [m^3] 9.98316865688373871E-022 TIME = 0.10000000E-06 DT = 0.10000000E-06 SUM OF SQUARES = 0.99831687E-21 CELL # 1 VELOCITY AT INTERFACE # 2 IS -0.40286618E-02 AND -0.40286618E-02 POSITION OF INTERFACE CARBIDE / MATRIX IS 0.49959713E-06 U-FRACTION IN SYSTEM: C = .0278964465662949 CR = .149343664896686 FE = .850656335233821 TOTAL SIZE OF SYSTEM: 4.93068569406E-18 [m^3]

CPU time used in timestep 2 seconds 9.97549613323472636E-019 TIME = 0.30000000E-06 DT = 0.20000000E-06 SUM OF SQUARES = 0.99754961E-18 CELL # 1 VELOCITY AT INTERFACE # 2 IS -0.18013770E-05 AND -0.18013770E-05 POSITION OF INTERFACE CARBIDE / MATRIX IS 0.49959677E-06 U-FRACTION IN SYSTEM: C = .0278963975174118 CR = .149360835072876 FE = .850639165057631 : : :

: DELETING TIME-RECORD FOR TIME 80.408640 DELETING TIME-RECORD FOR TIME 80.409920 DELETING TIME-RECORD FOR TIME 80.412480 DELETING TIME-RECORD FOR TIME 80.417600 DELETING TIME-RECORD FOR TIME 80.427840 DELETING TIME-RECORD FOR TIME 80.448320 DELETING TIME-RECORD FOR TIME 80.489280 DELETING TIME-RECORD FOR TIME 80.571200 DELETING TIME-RECORD FOR TIME 80.735040 DELETING TIME-RECORD FOR TIME 81.062720 DELETING TIME-RECORD FOR TIME 81.718080 DELETING TIME-RECORD FOR TIME 83.028800 DELETING TIME-RECORD FOR TIME 85.650240 DELETING TIME-RECORD FOR TIME 90.893120 DELETING TIME-RECORD FOR TIME 101.37888 DELETING TIME-RECORD FOR TIME 122.35040 DELETING TIME-RECORD FOR TIME 164.29344 DELETING TIME-RECORD FOR TIME 248.17952 DELETING TIME-RECORD FOR TIME 415.95168 DELETING TIME-RECORD FOR TIME 751.49600 DELETING TIME-RECORD FOR TIME 1422.5846 DELETING TIME-RECORD FOR TIME 2222.5846 DELETING TIME-RECORD FOR TIME 3022.5846 DELETING TIME-RECORD FOR TIME 3822.5846 DELETING TIME-RECORD FOR TIME 4622.5846 DELETING TIME-RECORD FOR TIME 5422.5846 DELETING TIME-RECORD FOR TIME 6222.5846 DELETING TIME-RECORD FOR TIME 6222.5846 DELETING TIME-RECORD FOR TIME 6222.5846 DELETING TIME-RECORD FOR TIME 6222.5846 DELETING TIME-RECORD FOR TIME 6222.5846 DELETING TIME-RECORD FOR TIME 6222.5846 DELETING TIME-RECORD FOR TIME 6222.5846 DELETING TIME-RECORD FOR TIME 6222.5847 DELETING TIME-RECORD FOR TIME 6222.5847 DELETING TIME-RECORD FOR TIME 6222.5847 DELETING TIME-RECORD FOR TIME 6222.5847 DELETING TIME-RECORD FOR TIME 6222.5848 DELETING TIME-RECORD FOR TIME 6222.5850 DELETING TIME-RECORD FOR TIME 6222.5855 DELETING TIME-RECORD FOR TIME 6222.5863 DELETING TIME-RECORD FOR TIME 6222.5879 DELETING TIME-RECORD FOR TIME 6222.5912 DELETING TIME-RECORD FOR TIME 6222.5977 DELETING TIME-RECORD FOR TIME 6222.6109 DELETING TIME-RECORD FOR TIME 6222.6371 DELETING TIME-RECORD FOR TIME 6222.6895 DELETING TIME-RECORD FOR TIME 6222.7944 DELETING TIME-RECORD FOR TIME 6223.0041 DELETING TIME-RECORD FOR TIME 6223.1089 DELETING TIME-RECORD FOR TIME 6223.3186 DELETING TIME-RECORD FOR TIME 6223.7381 DELETING TIME-RECORD FOR TIME 6224.5769 DELETING TIME-RECORD FOR TIME 6226.2547 DELETING TIME-RECORD FOR TIME 6229.6101 DELETING TIME-RECORD FOR TIME 6236.3210 DELETING TIME-RECORD FOR TIME 6249.7428 DELETING TIME-RECORD FOR TIME 6276.5863 DELETING TIME-RECORD FOR TIME 6330.2734 DELETING TIME-RECORD FOR TIME 6437.6476 DELETING TIME-RECORD FOR TIME 6652.3959 DELETING TIME-RECORD FOR TIME 7081.8927



SYS:

SYS:SYS:SYS:SYS: @@ exb3_plot.DCMSYS:SYS: @@SYS: @@ FILE FOR GENERATING GRAPHICAL OUTPUT FOR EXAMPLE b3SYS: @@SYS:SYS: @@SYS: @@ ENTER THE DICTRA MODULE AND SPECIFY THE STORE-RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exb3 OKDIC>DIC> @@DIC> @@ ENTER THE DICTRA POST PROCESSORDIC> @@DIC> post


POST-1:POST-1: @@POST-1: @@ LET US FIRST SEE HOW THE AMOUNT OF FERRITE VARIED DURING THEPOST-1: @@ SIMULATIONPOST-1: @@POST-1: s-d-a y iww(bcc)POST-1: s-d-a x time INFO: Time is set as independent variablePOST-1: s-ax-typ x logPOST-1: s-s-s x n 1E-5 1E3POST-1: s-s-s y n 0 0.1POST-1:POST-1: set-tit Figure b3.1POST-1:POST-1: plot SCREEN

POST-1:POST-1:POST-1: @?<_hit_return_to_continue_>POST-1:POST-1: @@POST-1: @@ NOW LOOK AT THE ALLOYING ELEMENTS AT THE UPPER BOUND OF THE SYSTEMPOST-1: @@POST-1: s-d-a y w(c)POST-1: s-s-s x n 1E-3 1E4POST-1: s-p-c interface lastPOST-1:POST-1: set-tit Figure b3.2POST-1:POST-1: plot SCREEN

POST-1:POST-1:POST-1: @?<_hit_return_to_continue_>POST-1:POST-1: s-d-a y w(cr)POST-1: s-s-s y n 0 0.12

POST-1:POST-1: set-tit Figure b3.3POST-1:POST-1: plot SCREEN

POST-1:POST-1:POST-1: @?<_hit_return_to_continue_>POST-1:POST-1: @@POST-1: @@ AND FINALLY LOOK AT THE CHANGE OF RADIUS OF THE M23-CARBIDEPOST-1: @@POST-1: s-d-a y position carbide upperPOST-1: s-s-s x n 1E-4 1E4POST-1:POST-1: set-tit Figure b3.4POST-1:POST-1: plot SCREEN

POST-1:POST-1:POST-1: @?<_hit_return_to_continue_>POST-1:POST-1:POST-1: set-inter --OK---POST-1: CPU time 1 seconds


0

0.01

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IWW

(BC

C)

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TIME

DICTRA (2014-06-04:10.12.18) :Figure b3.1

CELL #1


0

5

10

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W(C

)

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TIME

DICTRA (2014-06-04:10.12.18) :Figure b3.2UPPER INTERFACE OF REGION "LAST"

CELL #1


0

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R)

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DICTRA (2014-06-04:10.12.18) :Figure b3.3UPPER INTERFACE OF REGION "LAST"

CELL #1


38

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ION

_OF

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E

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DICTRA (2014-06-04:10.12.18) :Figure b3.4UPPER INTERFACE OF REGION "CARBIDE#1"

CELL #1

Example b4a

Solidification path of a Fe - 18% Cr - 8% Ni alloy

( Eutectic reaction)

1E-4

T = 1900 - 1 Time K∗

Liquid BCCFCC

ν ν

Time > 0


SYS:SYS:SYS:SYS:SYS:SYS: @@ exb4a_setup.DCMSYS:SYS: @@----------------------------------------------------------------------------SYS: @@ THIS EXAMPLES DEMONSTRATES THE SOLIDIFICATION PATH OF AN FE-18%CR-8%NISYS: @@ ALLOY. A EUTECTIC REACTION IS ASSUMED, LIQUID -> BCC + FCC. HENCE THESYS: @@ BCC AND FCC REGIONS SHOULD BE ON SEPARATE SIDES OF THE LIQUID REGION.SYS: @@SYS: @@ COMPARISON IS MADE WITH BOTH A SCHEIL-GULLIVER SIMULATION AND EQUILIBRIUMSYS: @@ SOLIDIFICATION CONDITIONS, BOTH MADE WITH THERMOCALC.SYS: @@----------------------------------------------------------------------------SYS:SYS: @@SYS: @@ WE START BY GOING TO THE DATABASE MODULE.SYS: @@SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7:TDB_TCFE7: @@ LET US USE TCFE DATABASE FOR THERMODYNAMIC DATATDB_TCFE7: sw tcfe7TDB_TCFE7:TDB_TCFE7: @@ DEFINE WHAT SYSTEM WE WANT TO WORK WITHTDB_TCFE7: def-sys fe ni cr FE NI CR DEFINEDTDB_TCFE7:TDB_TCFE7: @@ EXCLUDE THE THERMODYNAMIC DATA FOR THE PHASES THAT IS NOT NEEDEDTDB_TCFE7: rej ph /all LIQUID:L BCC_A2 FCC_A1 HCP_A3 A1_KAPPA KAPPA SIGMA CHI_A12 LAVES_PHASE_C14 CR3SI NBNI3 NI3TI REJECTEDTDB_TCFE7: res ph fcc liq bcc FCC_A1 LIQUID:L BCC_A2 RESTOREDTDB_TCFE7:TDB_TCFE7: @@ RETRIEVE DATA FROM DATABASE FILETDB_TCFE7: get REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’ ’B.-J. Lee, Calphad (1993); revison of Fe-Cr and Fe-Ni liquid’ ’B.-J. Lee, unpublished revision (1991); C-Cr-Fe-Ni’ ’A. Markstrom, Swerea KIMAB, Sweden; Molar volumes’ ’X.-G. Lu, M. Selleby and B. Sundman, CALPHAD, Vol. 29, 2005, pp. 68-89; Molar volumes’ ’J. Brillo and I. Egry, Int. J. Thermophysics, 24, pp. 1155-1170’ ’X.-G. Lu, Thermo-Calc Software AB, Sweden,2006; Molar volumes’ ’J-O. Andersson and B. Sundman, Calphad, 11 (1987), 83-92; TRITA 0270 (1986); CR-FE’ ’A. Dinsdale and T. Chart, MTDS NPL, Unpublished work (1986); CR-NI’ ’A. Dinsdale, T. Chart, MTDS NPL, unpublished work (1986); FE-NI’ -OK-TDB_TCFE7:

TDB_TCFE7: @@TDB_TCFE7: @@ MOBILITY/DIFFUSIVITY DATA ARE STORED ON A SEPARATE DATABASE FILE.TDB_TCFE7: @@ SWITCH TO MOBILITY DATABASE AND APPEND DATATDB_TCFE7: @@TDB_TCFE7: app Use one of these databases

TCFE7 = TCS Steels/Fe-Alloys Database v7.0 TCFE6 = TCS Steels/Fe-Alloys Database v6.2 TCFE5 = TCS Steels/Fe-Alloys Database v5.0 TCFE4 = TCS Steels/Fe-Alloys Database v4.1 TCFE3 = TCS Steels/Fe-Alloys Database v3.1 TCFE2 = TCS Steels/Fe-Alloys Database v2.1 TCFE1 = TCS Steels/Fe-Alloys Database v1.0 TCNI6 = TCS Ni-Alloys Database v6.0 TCNI5 = TCS Ni-Alloys Database v5.1 TCNI4 = TCS Ni-Alloys Database v4.0 TCNI1 = TCS Ni-Alloys Database v1.3 TCAL2 = TCS Al-Alloys Database v2.1 TCAL1 = TCS Al-Alloys Database v1.2 TCMG2 = TCS Mg-Alloys Database v2.0 TCMG1 = TCS Mg-Alloys Database v1.1 SSOL5 = SGTE Alloy Solutions Database v5.0 SSOL4 = SGTE Alloy Solutions Database v4.9f SSOL2 = SGTE Alloy Solutions Database v2.1 SSUB5 = SGTE Substances Database v5.1 SSUB4 = SGTE Substances Database v4.1 SSUB3 = SGTE Substances Database v3.3 SSUB2 = SGTE Substances Database v2.2 SNOB3 = SGTE Nobel Metal Alloys Database v3.1 SNOB1 = SGTE Nobel Metal Alloys Database v1.2 STBC2 = SGTE Thermal Barrier Coating TDB v2.2 STBC1 = SGTE Thermal Barrier Coating TDB v1.1 SALT1 = SGTE Molten Salts Database v1.2 SNUX6 = SGTE In-Vessel Nuclear Oxide TDB v6.2 SEMC2 = TC Semi-Conductors Database v2.1 SLAG3 = TCS Fe-containing Slag Database v3.2 SLAG2 = TCS Fe-containing Slag Database v2.2 SLAG1 = TCS Fe-containing Slag Database v1.2 TCOX5 = TCS Metal Oxide Solutions Database v5.1 TCOX4 = TCS Metal Oxide Solutions Database v4.1 ION3 = TCS Ionic Solutions Database v3.0 ION2 = TCS Ionic Solutions Database v2.6 ION1 = TCS Ionic Solutions Database v1.5 NOX2 = NPL Oxide Solutions Database v2.1 NSLD2 = NPL Solder Alloys Database v2.3 TCSLD1 = TCS Solder Alloys Database v1.1 TCMP2 = TCS Materials Processing Database v2.5 TCES1 = TCS Combustion/Sintering Database v1.1 TCSC1 = TCS Super Conductor Database v1.0 TCFC1 = TCS SOFC Database v1.0 TCNF2 = TCS Nuclear Fuels Database v2.1b NUMT2 = TCS Nuclear Materials Database v2.1 NUOX4 = TCS Nuclear Oxides Database v4.2 NUTO1 = TCS U-Zr-Si Ternary Oxides TDB v1.1 NUTA1 = TCS Ag-Cd-In Ternary Alloys TDB v1.1 NUCL10 = ThermoData NUCLEA Alloys-oxides TDB v10.2 MEPH11 = ThermoData MEPHISTA Nuclear Fuels TDB v11 TTNI8 = TT Ni-Alloys Database v8.3 TTNI7 = TT Ni-Alloys Database v7.4 TTNI6 = TT Ni-Alloys Database v6.3 TTNI5 = TT Ni-Alloys Database v5.2 TTNF5 = TT NiFe-Alloys Database v5.0 TTTI3 = TT Ti-Alloys Database v3.1 TTTI2 = TT Ti-Alloys Database v2.1 TTTIAL = TT TiAl-Alloys Database v1.1 TTAL8 = TT Al-Alloys Database v8.1 TTAL7 = TT Al-Alloys Database v7.1 TTAL6 = TT Al-Alloys Database v6.1 TTAL5 = TT Al-Alloys Database v5.1 TTAL4 = TT Al-Alloys Database v4.1 TTAL3 = TT Al-Alloys Database v3.1 TTMG5 = TT Mg-Alloys Database v5.1 TTMG4 = TT Mg-Alloys Database v4.2

TTMG3 = TT Mg-Alloys Database v3.1 TTMG2 = TT Mg-Alloys Database v2.1 TTZR1 = TT Zr-Alloys Database v1.1 TCAQ2 = TCS Aqueous Solution Database v2.7 AQS2 = TGG Aqueous Solution Database v2.5 GCE2 = TGG Geochemical/Environmental TDB v2.3 CCC1 = CCT Cemented Carbides Database v1.0 PURE5 = SGTE Unary (Pure Elements) TDB v5.1 PSUB = TCS Public Pure Substances TDB v1.2 PBIN = TCS Public Binary Alloys TDB v1.2 PTERN = TCS Public Ternary Alloys TDB v1.3 PKP = Kaufman Binary Alloys TDB v1.1 PCHAT = Chatenay-Malabry Binary Alloys TDB v1.1 PG35 = G35 Binary Semi-Conductors TDB v1.2 PION = TCS Public Ionic Solutions TDB v1.1 PAQ2 = TCS Public Aqueous Soln (SIT) TDB v2.4 PAQS2 = TCS Public Aqueous Soln (HKF) TDB v2.4 PGEO = Saxena Pure Minerals Database v1.2 MOB2 = TCS Alloys Mobility Database v2.4 MOB1 = TCS Alloys Mobility Database v1.3 MOBFE1 = TCS Steels/Fe-Alloys Mobility Database v1.0 MOBFE2 = TCS Steels/Fe-Alloys Mobility Database v2.0 MOBNI2 = TCS Ni-Alloys Mobility Database v2.4 MOBNI1 = TCS Ni-Alloys Mobility Database v1.0 MOBAL3 = TCS Al-Alloys Mobility Database v3.0 MOBAL2 = TCS Al-Alloys Mobility Database v2.0 MOBAL1 = TCS Al-Alloys Mobility Database v1.0 MOBTI1 = TCS Ti-Alloys Mobility Database v1.0 BISH = Bishop Dilute Al-Alloys MDB v1.0 OIKA = Oikawa Dilute Fe-Alloys MDB v1.0 PFRIB = Fridberg Dilute Fe-Alloys MDB v1.0 USER = User defined Database



VA DEFINEDAPP: def-sys fe ni cr FE NI CR DEFINEDAPP: rej ph /all BCC_A2 FCC_A1 HCP_A3 LIQUID:L REJECTEDAPP: res ph fcc liq bcc FCC_A1 LIQUID:L BCC_A2 RESTOREDAPP: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’This parameter has not been assessed’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Cr and Fe diffusion fcc Cr-Fe’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Cr and Ni diffusion fcc Cr-Ni’ ’B. Jönsson: Z. Metallkunde 86(1995)686-692; Cr, Fe and Ni diffusion fcc Cr-Fe-Ni’ ’B. Jönsson: Scand. J. Metall. 23(1994)201-208; Fe and Ni diffusion fcc Fe -Ni’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Ni self-diffusion’ ’B. Jönsson: ISIJ International, 35(1995)1415-1421; Cr, Fe and Ni diffusion bcc Cr-Fe-Ni’ ’B. Jönsson: Z. Metallkunde 83(1992)349-355; Cr, Co, Fe and Ni diffusion in bcc Fe’ -OK-APP:APP: @@APP: @@ ENTER THE DICTRA MONITOR WHERE WE WILL SETUP OUR SYSTEMAPP: @@

APP: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> @@DIC> @@ ENTER GLOBAL CONDITION T.DIC> @@DIC> @@ LET US LOWER THE TEMPERATURE WITH A RATE OF 1 K/SDIC> @@DIC> set-cond glob T 0 1900-1*TIME; * N

DIC>DIC> @@DIC> @@ ENTER A REGION CALLED smaltaDIC> @@DIC> enter-region smaltaDIC>DIC> @@DIC> @@ ENTER A DOUBLE GEOMETRIC GRID INTO THE REGION.DIC> @@DIC> enter-gridREGION NAME : /SMALTA/: smaltaWIDTH OF REGION /1/: 1e-4TYPE /LINEAR/: doubleNUMBER OF POINTS /50/: 60VALUE OF R IN THE GEOMETRICAL SERIE FOR LOWER PART OF REGION: 1.11VALUE OF R IN THE GEOMETRICAL SERIE FOR UPPER PART OF REGION: 0.9DIC>DIC>DIC> @@DIC> @@ ENTER ACTIVE PHASES INTO REGIONDIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: actREGION NAME : /SMALTA/: smaltaPHASE TYPE /MATRIX/: matrixPHASE NAME: /NONE/: liqDIC>DIC> @@DIC> @@ ENTER INACTIVE PHASES INTO REGION, ONE PHASE ON EACH SIDE OF THE LIQUIDDIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: inactATTACH TO REGION NAMED /SMALTA/: smaltaATTACHED TO THE RIGHT OF SMALTA /YES/: noPHASE NAME: /NONE/: fcc#1DEPENDENT COMPONENT ? /NI/: fe REQUIRED DRIVING FORCE FOR PRECIPITATION: /1E-05/: 1e-5CONDITION TYPE /CLOSED_SYSTEM/: closedDIC>DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: inactATTACH TO REGION NAMED /SMALTA/: smaltaATTACHED TO THE RIGHT OF SMALTA /YES/: yesPHASE NAME: /NONE/: bcc#1DEPENDENT COMPONENT ? /NI/: fe REQUIRED DRIVING FORCE FOR PRECIPITATION: /1E-05/: 1e-5CONDITION TYPE /CLOSED_SYSTEM/: closedDIC>DIC> @@DIC> @@ ENTER START COMPOSITION FOR THE LIQUIDDIC> @@DIC> enter-compositionREGION NAME : /SMALTA/: smaltaPHASE NAME: /LIQUID/: liqDEPENDENT COMPONENT ? /NI/: feCOMPOSITION TYPE /MOLE_FRACTION/: w-pPROFILE FOR /CR/: cr lin 18 18PROFILE FOR /NI/: ni lin 8 8DIC>DIC> @@DIC> @@ BOUNDARY CONDITION WILL BE A CLOSED SYSTEM (DEFAULT) AS WE DO NOT SPECIFY

DIC> @@ ANYTHING ELSE.DIC> @@DIC>DIC> @@DIC> @@ SET THE SIMULATION TIMEDIC> @@DIC> set-simulation-timeEND TIME FOR INTEGRATION /.1/: 200AUTOMATIC TIMESTEP CONTROL /YES/:MAX TIMESTEP DURING INTEGRATION /20/:INITIAL TIMESTEP : /1E-07/:SMALLEST ACCEPTABLE TIMESTEP : /1E-07/:DIC>DIC>DIC> @@DIC> @@ CHECK INTERFACE POSSITIONDIC> @@DIC> @@ THIS IN ORDER TO MAKE SURE THAT THE LIQUID REGION DOESN’T SHRINKDIC> @@ TO MUCH DURING A TIMESTEP. THE TIMESTEP WILL NOW IN ADDITION BEDIC> @@ CONTROLLED BY THE PHASE INTERFACE DISPLACEMENT DURING THE SIMULATION.DIC> @@DIC> s-s-cNS01A PRINT CONTROL : /0/:FLUX CORRECTION FACTOR : /1/:NUMBER OF DELTA TIMESTEPS IN CALLING MULDIF: /2/:CHECK INTERFACE POSITION /NO/: yesVARY POTENTIALS OR ACTIVITIES : /ACTIVITIES/:ALLOW AUTOMATIC SWITCHING OF VARYING ELEMENT : /YES/: noSAVE WORKSPACE ON FILE (YES,NO,0-999) /YES/:DEGREE OF IMPLICITY WHEN INTEGRATING PDEs (0 -> 0.5 -> 1): /.5/:MAX TIMESTEP CHANGE PER TIMESTEP : /2/:USE FORCED STARTING VALUES IN EQUILIBRIUM CALCULATION /NO/:ALWAYS CALCULATE STIFFNES MATRIX IN MULDIF /YES/:CALCULATE RESIDUAL FOR DEPENDENT COMPONENT /NO/:DIC> @@DIC> @@ SAVE THE SETUP ON A NEW STORE FILE AND EXIT DICTRADIC> @@DIC> save exb4a YDIC>DIC> set-inter --OK---DIC>DIC> CPU time 4 seconds


SYS:SYS:SYS:SYS:SYS:SYS: @@ exb4a_run.DCMSYS:SYS: @@SYS: @@ FILE FOR RUNNING EXAMPLE b4aSYS: @@SYS:SYS: @@SYS: @@ ENTER DICTRA MONITOR AND READ THE SETUP FROM FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exb4a OKDIC>DIC> @@DIC> @@ START THE SIMULATIONDIC> @@DIC> sim yes Automatic start values will be set Old start values kept Automatic start values will be set Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: CR = .191520367992483 FE = .733068011219292 NI = .0754116207882254 TOTAL SIZE OF SYSTEM: 1E-04 [m] U-FRACTION IN SYSTEM: CR = .191520367992483 FE = .733068011219292 NI = .0754116207882254 TOTAL SIZE OF SYSTEM: 1E-04 [m] 2 GRIDPOINT(S) ADDED TO CELL #1 REGION: SMALTA

TIME = 0.10000000E-06 DT = 0.10000000E-06 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: CR = .191520367992483 FE = .733068011219292 NI = .0754116207882254 TOTAL SIZE OF SYSTEM: 1E-04 [m]








: : :

: POSITION OF INTERFACE R_FCC_A1 / R_BCC_A2 IS 0.62956972E-05 U-FRACTION IN SYSTEM: CR = .191539558712036 FE = .732969023611392 NI = .0754914176765715 TOTAL SIZE OF SYSTEM: 1E-04 [m]

CPU time used in timestep 8 seconds 1.48783379021395874E-019 TIME = 196.66252 DT = 10.485760 SUM OF SQUARES = 0.14878338E-18 CELL # 1 VELOCITY AT INTERFACE # 2 IS 0.24613592E-07 AND 0.24613592E-07 POSITION OF INTERFACE R_FCC_A1 / R_BCC_A2 IS 0.65537894E-05 U-FRACTION IN SYSTEM: CR = .191539525831019 FE = .732969312988235 NI = .0754911611807462 TOTAL SIZE OF SYSTEM: 1E-04 [m]


MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE DELETING TIME-RECORD FOR TIME 175.08024 DELETING TIME-RECORD FOR TIME 175.69101 DELETING TIME-RECORD FOR TIME 175.69102 DELETING TIME-RECORD FOR TIME 175.69104 DELETING TIME-RECORD FOR TIME 175.69108 DELETING TIME-RECORD FOR TIME 175.69116 DELETING TIME-RECORD FOR TIME 175.69132 DELETING TIME-RECORD FOR TIME 175.69164 DELETING TIME-RECORD FOR TIME 175.69228 DELETING TIME-RECORD FOR TIME 175.69356 DELETING TIME-RECORD FOR TIME 175.69612 DELETING TIME-RECORD FOR TIME 175.70124 DELETING TIME-RECORD FOR TIME 175.71148 DELETING TIME-RECORD FOR TIME 175.73196 DELETING TIME-RECORD FOR TIME 175.77292 DELETING TIME-RECORD FOR TIME 175.85484 DELETING TIME-RECORD FOR TIME 176.01868 DELETING TIME-RECORD FOR TIME 176.34636 DELETING TIME-RECORD FOR TIME 177.00172 DELETING TIME-RECORD FOR TIME 178.31244 DELETING TIME-RECORD FOR TIME 180.93388 DELETING TIME-RECORD FOR TIME 186.17676

KEEPING TIME-RECORD FOR TIME 196.66252 AND FOR TIME 200.00000 WORKSPACE RECLAIMEDDIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC> @@DIC> @@ THE SIMULATION IS FINISHEDDIC> @@DIC>DIC> set-inter --OK---DIC>DIC> CPU time 825 seconds


SYS:

SYS:SYS:SYS:SYS: @@ exb4a_plot.DCMSYS:SYS: @@SYS: @@ FILE FOR GENERATING GRAPHICAL OUTPUT FOR EXAMPLE b4aSYS: @@SYS:SYS: @@SYS: @@ GO TO THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exb4a OKDIC>DIC> @@DIC> @@ GO TO THE POST PROCESSORDIC> @@DIC> post


POST-1:POST-1: set-title Fe-18%Cr-8%NiPOST-1:POST-1: @@POST-1: @@ PLOT FRACTION SOLID AND COMPARE WITH SCHEIL-GULLIVER SIMULATIONPOST-1: @@ AND EQUILIBRIUM SOLIDIFICATION (DATA ON FILE exb4.exp)POST-1: @@POST-1: enter function fs=1-ivv(liquid);POST-1: s-d-a x fsPOST-1: s-s-s x n 0 1POST-1: set-axis-textAXIS (X, Y OR Z) : xAUTOMATIC AXIS TEXT (Y OR N) /N/: nAXIS TEXT : Fraction SolidPOST-1:POST-1: s-d-a y t-cPOST-1: s-s-s y n 1420 1480POST-1:POST-1: s-p-c interface smalta lowerPOST-1:POST-1: app y exb4a.exp 0; 1POST-1: plo SCREEN

POST-1:POST-1:POST-1: set-inter --OK---POST-1:POST-1: CPU time 1 seconds


1420

1430

1440

1450

1460

1470

1480

TE

MP

ER

AT

UR

E-C

ELS

IUS

0 0.2 0.4 0.6 0.8 1.0

Fraction Solid

EquilibriumScheilDictra

DICTRA (2014-06-04:10.26.21) :Fe-18%Cr-8%NiLOWER INTERFACE OF REGION "SMALTA#1"

CELL #1

Example b4b


( Peritectic reaction)

1E-4

T = 1900 - 1 Time K∗

Liquid BCCFCC

ν

Time > 0

ν


SYS:SYS:SYS:SYS:SYS:SYS: @@ exb4b_setup.DCMSYS:SYS: @@----------------------------------------------------------------------------SYS: @@ SAME AS exb4a BUT, NOW A PERITECTIC REACTION IS ASSUMED, LIQUID + BCC ->SYS: @@ FCC. HENCE THE FCC REGION SHOULD APPEAR INBETWEEN THE LIQUID AND THE BCC.SYS: @@SYS: @@ COMPARISON IS MADE WITH BOTH A SCHEIL-GULLIVER SIMULATION AND EQUILIBRIUMSYS: @@ SOLIDIFICATION CONDITIONS, BOTH MADE WITH THERMOCALC.SYS: @@----------------------------------------------------------------------------SYS:SYS: @@SYS: @@ WE START BY GOING TO THE DATABASE MODULE.SYS: @@SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7:TDB_TCFE7: @@ LET US USE TCFE DATABASE FOR THERMODYNAMIC DATATDB_TCFE7: sw tcfe7TDB_TCFE7:TDB_TCFE7: @@ DEFINE WHAT SYSTEM WE WANT TO WORK WITHTDB_TCFE7: def-sys fe ni cr FE NI CR DEFINEDTDB_TCFE7:TDB_TCFE7: @@ EXCLUDE THE THERMODYNAMIC DATA FOR THE PHASES THAT IS NOT NEEDEDTDB_TCFE7: rej ph /all LIQUID:L BCC_A2 FCC_A1 HCP_A3 A1_KAPPA KAPPA SIGMA CHI_A12 LAVES_PHASE_C14 CR3SI NBNI3 NI3TI REJECTEDTDB_TCFE7: res ph fcc liq bcc FCC_A1 LIQUID:L BCC_A2 RESTOREDTDB_TCFE7:TDB_TCFE7: @@ RETRIEVE DATA FROM DATABASE FILETDB_TCFE7: get REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’ ’B.-J. Lee, Calphad (1993); revison of Fe-Cr and Fe-Ni liquid’ ’B.-J. Lee, unpublished revision (1991); C-Cr-Fe-Ni’ ’A. Markstrom, Swerea KIMAB, Sweden; Molar volumes’ ’X.-G. Lu, M. Selleby and B. Sundman, CALPHAD, Vol. 29, 2005, pp. 68-89; Molar volumes’ ’J. Brillo and I. Egry, Int. J. Thermophysics, 24, pp. 1155-1170’ ’X.-G. Lu, Thermo-Calc Software AB, Sweden,2006; Molar volumes’ ’J-O. Andersson and B. Sundman, Calphad, 11 (1987), 83-92; TRITA 0270 (1986); CR-FE’ ’A. Dinsdale and T. Chart, MTDS NPL, Unpublished work (1986); CR-NI’ ’A. Dinsdale, T. Chart, MTDS NPL, unpublished work (1986); FE-NI’ -OK-TDB_TCFE7:TDB_TCFE7: @@

TDB_TCFE7: @@ MOBILITY/DIFFUSIVITY DATA ARE STORED ON A SEPARATE DATABASE FILE.TDB_TCFE7: @@ SWITCH TO MOBILITY DATABASE AND APPEND DATATDB_TCFE7: @@TDB_TCFE7: app Use one of these databases







’This parameter has not been assessed’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Cr and Fe diffusion fcc Cr-Fe’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Cr and Ni diffusion fcc Cr-Ni’ ’B. Jönsson: Z. Metallkunde 86(1995)686-692; Cr, Fe and Ni diffusion fcc Cr-Fe-Ni’ ’B. Jönsson: Scand. J. Metall. 23(1994)201-208; Fe and Ni diffusion fcc Fe -Ni’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Ni self-diffusion’ ’B. Jönsson: ISIJ International, 35(1995)1415-1421; Cr, Fe and Ni diffusion bcc Cr-Fe-Ni’ ’B. Jönsson: Z. Metallkunde 83(1992)349-355; Cr, Co, Fe and Ni diffusion in bcc Fe’ -OK-APP:APP: @@APP: @@ ENTER THE DICTRA MONITOR WHERE WE WILL SETUP OUR SYSTEMAPP: @@APP: go d-m

attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> @@DIC> @@ ENTER GLOBAL CONDITION T.DIC> @@DIC> @@ LET US LOWER THE TEMPERATURE WITH A RATE OF 1 K/SDIC> @@DIC> set-cond glob T 0 1900-1*TIME; * N

DIC>DIC> @@DIC> @@ ENTER A REGION CALLED smaltaDIC> @@DIC> enter-region smaltaDIC>DIC> @@DIC> @@ ENTER A DOUBLE GEOMETRIC GRID INTO THE REGION.DIC> @@DIC> enter-gridREGION NAME : /SMALTA/: smaltaWIDTH OF REGION /1/: 1e-4TYPE /LINEAR/: doubleNUMBER OF POINTS /50/: 60VALUE OF R IN THE GEOMETRICAL SERIE FOR LOWER PART OF REGION: 1.11VALUE OF R IN THE GEOMETRICAL SERIE FOR UPPER PART OF REGION: 0.9DIC>DIC> @@DIC> @@ ENTER ACTIVE PHASES INTO REGIONDIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: actREGION NAME : /SMALTA/: smaltaPHASE TYPE /MATRIX/: matrixPHASE NAME: /NONE/: liqDIC>DIC> @@DIC> @@ ENTER INACTIVE PHASES INTO REGION, BOTH PHASES ON THE SAME SIDE OFDIC> @@ THE LIQUID REGION IN ORDER TO GET A PERITECTIC REACTION.DIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: inactATTACH TO REGION NAMED /SMALTA/: smaltaATTACHED TO THE RIGHT OF SMALTA /YES/: yesPHASE NAME: /NONE/: fcc#1DEPENDENT COMPONENT ? /NI/: fe REQUIRED DRIVING FORCE FOR PRECIPITATION: /1E-05/: 1e-5CONDITION TYPE /CLOSED_SYSTEM/: closedDIC>DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: inactATTACH TO REGION NAMED /SMALTA/: smaltaATTACHED TO THE RIGHT OF SMALTA /YES/: yesPHASE NAME: /NONE/: bcc#1DEPENDENT COMPONENT ? /NI/: fe REQUIRED DRIVING FORCE FOR PRECIPITATION: /1E-05/: 1e-5CONDITION TYPE /CLOSED_SYSTEM/: closedDIC>DIC> @@DIC> @@ ENTER START COMPOSITION FOR THE LIQUIDDIC> @@DIC> enter-compositionREGION NAME : /SMALTA/: smaltaPHASE NAME: /LIQUID/: liqDEPENDENT COMPONENT ? /NI/: feCOMPOSITION TYPE /MOLE_FRACTION/: w-pPROFILE FOR /CR/: cr lin 18 18PROFILE FOR /NI/: ni lin 8 8DIC>DIC> @@DIC> @@ BOUNDARY CONDITION WILL BE A CLOSED SYSTEM (DEFAULT) AS WE DO NOT SPECIFYDIC> @@ ANYTHING ELSE.

DIC> @@DIC>DIC> @@DIC> @@ SET THE SIMULATION TIMEDIC> @@DIC> set-simulation-timeEND TIME FOR INTEGRATION /.1/: 200AUTOMATIC TIMESTEP CONTROL /YES/:MAX TIMESTEP DURING INTEGRATION /20/:INITIAL TIMESTEP : /1E-07/:SMALLEST ACCEPTABLE TIMESTEP : /1E-07/:DIC>DIC>DIC>DIC> @@DIC> @@ CHECK INTERFACE POSSITIONDIC> @@DIC> @@ THIS IN ORDER TO MAKE SURE THAT THE LIQUID REGION DOESN’T SHRINKDIC> @@ TO MUCH DURING A TIMESTEP. THE TIMESTEP WILL NOW IN ADDITION BEDIC> @@ CONTROLLED BY THE PHASE INTERFACE DISPLACEMENT DURING THE SIMULATION.DIC> @@DIC> s-s-cNS01A PRINT CONTROL : /0/:FLUX CORRECTION FACTOR : /1/:NUMBER OF DELTA TIMESTEPS IN CALLING MULDIF: /2/:CHECK INTERFACE POSITION /NO/: yesVARY POTENTIALS OR ACTIVITIES : /ACTIVITIES/:ALLOW AUTOMATIC SWITCHING OF VARYING ELEMENT : /YES/:SAVE WORKSPACE ON FILE (YES,NO,0-999) /YES/:DEGREE OF IMPLICITY WHEN INTEGRATING PDEs (0 -> 0.5 -> 1): /.5/:MAX TIMESTEP CHANGE PER TIMESTEP : /2/:USE FORCED STARTING VALUES IN EQUILIBRIUM CALCULATION /NO/:ALWAYS CALCULATE STIFFNES MATRIX IN MULDIF /YES/:CALCULATE RESIDUAL FOR DEPENDENT COMPONENT /NO/: @@DIC> @@ SAVE THE SETUP ON A NEW STORE FILE AND EXIT DICTRADIC> @@DIC> save exb4b YDIC>DIC> set-inter --OK---DIC>DIC> CPU time 4 seconds


SYS:SYS:SYS:SYS:SYS: @@ exb4b_run.DCMSYS:SYS: @@SYS: @@ FILE FOR RUNNING EXAMPLE b4bSYS: @@SYS:SYS: @@SYS: @@ ENTER DICTRA MONITOR AND READ THE SETUP FROM FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exb4b OKDIC>DIC> @@DIC> @@ START THE SIMULATIONDIC> @@DIC> sim yes Automatic start values will be set Old start values kept Automatic start values will be set Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: CR = .191520367992483 FE = .733068011219292 NI = .0754116207882254 TOTAL SIZE OF SYSTEM: 1E-04 [m] U-FRACTION IN SYSTEM: CR = .191520367992483 FE = .733068011219292 NI = .0754116207882254 TOTAL SIZE OF SYSTEM: 1E-04 [m] 2 GRIDPOINT(S) ADDED TO CELL #1 REGION: SMALTA









TIME = 0.45371826E-03 DT = 0.24192974E-03 SUM OF SQUARES = 0.0000000 : : :

: CPU time used in timestep 11 seconds 8.76737708785132264E-018 TIME = 196.45049 DT = 2.6214400 SUM OF SQUARES = 0.87673771E-17 CELL # 1 VELOCITY AT INTERFACE # 2 IS 0.85980030E-09 AND 0.85980030E-09 POSITION OF INTERFACE R_FCC_A1 / R_BCC_A2 IS 0.96743587E-05 U-FRACTION IN SYSTEM: CR = .191017791509695 FE = .733531911347149 NI = .0754502971431555 TOTAL SIZE OF SYSTEM: 1E-04 [m]


MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE DELETING TIME-RECORD FOR TIME 184.85113 DELETING TIME-RECORD FOR TIME 191.20762 DELETING TIME-RECORD FOR TIME 191.20763 DELETING TIME-RECORD FOR TIME 191.20765 DELETING TIME-RECORD FOR TIME 191.20769 DELETING TIME-RECORD FOR TIME 191.20777 DELETING TIME-RECORD FOR TIME 191.20793 DELETING TIME-RECORD FOR TIME 191.20825 DELETING TIME-RECORD FOR TIME 191.20889 DELETING TIME-RECORD FOR TIME 191.21017 DELETING TIME-RECORD FOR TIME 191.21273 DELETING TIME-RECORD FOR TIME 191.21785 DELETING TIME-RECORD FOR TIME 191.22809 DELETING TIME-RECORD FOR TIME 191.24857 DELETING TIME-RECORD FOR TIME 191.28953 DELETING TIME-RECORD FOR TIME 191.37145 DELETING TIME-RECORD FOR TIME 191.53529 DELETING TIME-RECORD FOR TIME 191.86297 DELETING TIME-RECORD FOR TIME 192.51833 DELETING TIME-RECORD FOR TIME 193.82905

KEEPING TIME-RECORD FOR TIME 196.45049 AND FOR TIME 200.00000 WORKSPACE RECLAIMEDDIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC> @@DIC> @@ THE SIMULATION IS FINISHEDDIC> @@DIC>DIC> set-inter --OK---DIC>DIC> CPU time 1081 seconds


SYS:

SYS:SYS:SYS:SYS: @@ exb4b_plot.DCMSYS:SYS: @@SYS: @@ FILE FOR GENERATING GRAPHICAL OUTPUT FOR EXAMPLE b4bSYS: @@SYS:SYS: @@SYS: @@ GO TO THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exb4b OKDIC>DIC> @@DIC> @@ GO TO THE POST PROCESSORDIC> @@DIC> post


POST-1:POST-1: set-title Fe-18%Cr-8%NiPOST-1:POST-1: @@POST-1: @@ PLOT FRACTION SOLID AND COMPARE WITH SCHEIL-GULLIVER SIMULATION ANDPOST-1: @@ EQUILIBRIUM SOLIDIFICATION (DATA ON FILE exb4.exp)POST-1: @@POST-1: enter func fs=1-ivv(liquid);POST-1: s-d-a x fsPOST-1: s-s-s x n 0 1POST-1: s-ax-te x n Fraction SolidPOST-1:POST-1: s-d-a y t-cPOST-1: s-s-s y n 1420 1480POST-1:POST-1: s-p-c interf smalta lowerPOST-1:POST-1: app y exb4b.exp 0; 1POST-1: plo SCREEN

POST-1:POST-1:POST-1:POST-1: set-inter --OK---POST-1:POST-1: CPU time 1 seconds


1420

1430

1440

1450

1460

1470

1480

TE

MP

ER

AT

UR

E-C

ELS

IUS

0 0.2 0.4 0.6 0.8 1.0

Fraction Solid



CELL #1

Example b4c


( Peritectic reaction , Homogeneous liquid )

1E-4

T = 1900 - 1 Time K∗

Liquid BCCFCC

ν

Time > 0

ν

( Homogeneous )


SYS:SYS:SYS:SYS:SYS:SYS: @@ exb4c_setup.DCMSYS:SYS: @@----------------------------------------------------------------------------SYS: @@ SAME AS exb4b BUT, NOW WE WILL AMEND THE DIFFUSIVITY DATA FOR THE LIQUIDSYS: @@ AND USE A VERY HIGH VALUE FOR THE DIFFUSIVITY IN ORDER TO SIMULATE A CASESYS: @@ WERE WE ASSUME THAT THE COMPOSITION IN THE LIQUID IS ALWAYS HOMOGENEOUS.SYS: @@ THIS CASE SHOULD BE CONSIDERED LESS REALISTIC THAN exb4b.SYS: @@SYS: @@ COMPARISON IS MADE WITH BOTH A SCHEIL-GULLIVER SIMULATION AND EQUILIBRIUMSYS: @@ SOLIDIFICATION CONDITIONS, BOTH MADE WITH THERMOCALC.SYS: @@----------------------------------------------------------------------------SYS:SYS: @@SYS: @@ WE START BY GOING TO THE DATABASE MODULE.SYS: @@SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7:TDB_TCFE7: @@ LET US USE THE TCFE DATABASE FOR THERMODYNAMIC DATATDB_TCFE7: sw tcfe7TDB_TCFE7:TDB_TCFE7: @@ DEFINE WHAT SYSTEM WE WANT TO WORK WITHTDB_TCFE7: def-sys fe ni cr FE NI CR DEFINEDTDB_TCFE7:TDB_TCFE7: @@ EXCLUDE THE THERMODYNAMIC DATA FOR THE PHASES THAT IS NOT NEEDEDTDB_TCFE7: rej ph /all LIQUID:L BCC_A2 FCC_A1 HCP_A3 A1_KAPPA KAPPA SIGMA CHI_A12 LAVES_PHASE_C14 CR3SI NBNI3 NI3TI REJECTEDTDB_TCFE7: res ph fcc liq bcc FCC_A1 LIQUID:L BCC_A2 RESTOREDTDB_TCFE7:TDB_TCFE7: @@ RETRIEVE DATA FROM DATABASE FILETDB_TCFE7: get REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’ ’B.-J. Lee, Calphad (1993); revison of Fe-Cr and Fe-Ni liquid’ ’B.-J. Lee, unpublished revision (1991); C-Cr-Fe-Ni’ ’A. Markstrom, Swerea KIMAB, Sweden; Molar volumes’ ’X.-G. Lu, M. Selleby and B. Sundman, CALPHAD, Vol. 29, 2005, pp. 68-89; Molar volumes’ ’J. Brillo and I. Egry, Int. J. Thermophysics, 24, pp. 1155-1170’ ’X.-G. Lu, Thermo-Calc Software AB, Sweden,2006; Molar volumes’ ’J-O. Andersson and B. Sundman, Calphad, 11 (1987), 83-92; TRITA 0270 (1986); CR-FE’ ’A. Dinsdale and T. Chart, MTDS NPL, Unpublished work (1986); CR-NI’ ’A. Dinsdale, T. Chart, MTDS NPL, unpublished work (1986); FE-NI’ -OK-

TDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ MOBILITY/DIFFUSIVITY DATA ARE STORED ON A SEPARATE DATABASE FILE.TDB_TCFE7: @@ SWITCH TO MOBILITY DATABASE AND APPEND DATATDB_TCFE7: @@TDB_TCFE7: app Use one of these databases

TCFE7 = TCS Steels/Fe-Alloys Database v7.0 TCFE6 = TCS Steels/Fe-Alloys Database v6.2 TCFE5 = TCS Steels/Fe-Alloys Database v5.0 TCFE4 = TCS Steels/Fe-Alloys Database v4.1 TCFE3 = TCS Steels/Fe-Alloys Database v3.1 TCFE2 = TCS Steels/Fe-Alloys Database v2.1 TCFE1 = TCS Steels/Fe-Alloys Database v1.0 TCNI6 = TCS Ni-Alloys Database v6.0 TCNI5 = TCS Ni-Alloys Database v5.1 TCNI4 = TCS Ni-Alloys Database v4.0 TCNI1 = TCS Ni-Alloys Database v1.3 TCAL2 = TCS Al-Alloys Database v2.1 TCAL1 = TCS Al-Alloys Database v1.2 TCMG2 = TCS Mg-Alloys Database v2.0 TCMG1 = TCS Mg-Alloys Database v1.1 SSOL5 = SGTE Alloy Solutions Database v5.0 SSOL4 = SGTE Alloy Solutions Database v4.9f SSOL2 = SGTE Alloy Solutions Database v2.1 SSUB5 = SGTE Substances Database v5.1 SSUB4 = SGTE Substances Database v4.1 SSUB3 = SGTE Substances Database v3.3 SSUB2 = SGTE Substances Database v2.2 SNOB3 = SGTE Nobel Metal Alloys Database v3.1 SNOB1 = SGTE Nobel Metal Alloys Database v1.2 STBC2 = SGTE Thermal Barrier Coating TDB v2.2 STBC1 = SGTE Thermal Barrier Coating TDB v1.1 SALT1 = SGTE Molten Salts Database v1.2 SNUX6 = SGTE In-Vessel Nuclear Oxide TDB v6.2 SEMC2 = TC Semi-Conductors Database v2.1 SLAG3 = TCS Fe-containing Slag Database v3.2 SLAG2 = TCS Fe-containing Slag Database v2.2 SLAG1 = TCS Fe-containing Slag Database v1.2 TCOX5 = TCS Metal Oxide Solutions Database v5.1 TCOX4 = TCS Metal Oxide Solutions Database v4.1 ION3 = TCS Ionic Solutions Database v3.0 ION2 = TCS Ionic Solutions Database v2.6 ION1 = TCS Ionic Solutions Database v1.5 NOX2 = NPL Oxide Solutions Database v2.1 NSLD2 = NPL Solder Alloys Database v2.3 TCSLD1 = TCS Solder Alloys Database v1.1 TCMP2 = TCS Materials Processing Database v2.5 TCES1 = TCS Combustion/Sintering Database v1.1 TCSC1 = TCS Super Conductor Database v1.0 TCFC1 = TCS SOFC Database v1.0 TCNF2 = TCS Nuclear Fuels Database v2.1b NUMT2 = TCS Nuclear Materials Database v2.1 NUOX4 = TCS Nuclear Oxides Database v4.2 NUTO1 = TCS U-Zr-Si Ternary Oxides TDB v1.1 NUTA1 = TCS Ag-Cd-In Ternary Alloys TDB v1.1 NUCL10 = ThermoData NUCLEA Alloys-oxides TDB v10.2 MEPH11 = ThermoData MEPHISTA Nuclear Fuels TDB v11 TTNI8 = TT Ni-Alloys Database v8.3 TTNI7 = TT Ni-Alloys Database v7.4 TTNI6 = TT Ni-Alloys Database v6.3 TTNI5 = TT Ni-Alloys Database v5.2 TTNF5 = TT NiFe-Alloys Database v5.0 TTTI3 = TT Ti-Alloys Database v3.1 TTTI2 = TT Ti-Alloys Database v2.1 TTTIAL = TT TiAl-Alloys Database v1.1 TTAL8 = TT Al-Alloys Database v8.1 TTAL7 = TT Al-Alloys Database v7.1 TTAL6 = TT Al-Alloys Database v6.1 TTAL5 = TT Al-Alloys Database v5.1 TTAL4 = TT Al-Alloys Database v4.1 TTAL3 = TT Al-Alloys Database v3.1 TTMG5 = TT Mg-Alloys Database v5.1

TTMG4 = TT Mg-Alloys Database v4.2 TTMG3 = TT Mg-Alloys Database v3.1 TTMG2 = TT Mg-Alloys Database v2.1 TTZR1 = TT Zr-Alloys Database v1.1 TCAQ2 = TCS Aqueous Solution Database v2.7 AQS2 = TGG Aqueous Solution Database v2.5 GCE2 = TGG Geochemical/Environmental TDB v2.3 CCC1 = CCT Cemented Carbides Database v1.0 PURE5 = SGTE Unary (Pure Elements) TDB v5.1 PSUB = TCS Public Pure Substances TDB v1.2 PBIN = TCS Public Binary Alloys TDB v1.2 PTERN = TCS Public Ternary Alloys TDB v1.3 PKP = Kaufman Binary Alloys TDB v1.1 PCHAT = Chatenay-Malabry Binary Alloys TDB v1.1 PG35 = G35 Binary Semi-Conductors TDB v1.2 PION = TCS Public Ionic Solutions TDB v1.1 PAQ2 = TCS Public Aqueous Soln (SIT) TDB v2.4 PAQS2 = TCS Public Aqueous Soln (HKF) TDB v2.4 PGEO = Saxena Pure Minerals Database v1.2 MOB2 = TCS Alloys Mobility Database v2.4 MOB1 = TCS Alloys Mobility Database v1.3 MOBFE1 = TCS Steels/Fe-Alloys Mobility Database v1.0 MOBFE2 = TCS Steels/Fe-Alloys Mobility Database v2.0 MOBNI2 = TCS Ni-Alloys Mobility Database v2.4 MOBNI1 = TCS Ni-Alloys Mobility Database v1.0 MOBAL3 = TCS Al-Alloys Mobility Database v3.0 MOBAL2 = TCS Al-Alloys Mobility Database v2.0 MOBAL1 = TCS Al-Alloys Mobility Database v1.0 MOBTI1 = TCS Ti-Alloys Mobility Database v1.0 BISH = Bishop Dilute Al-Alloys MDB v1.0 OIKA = Oikawa Dilute Fe-Alloys MDB v1.0 PFRIB = Fridberg Dilute Fe-Alloys MDB v1.0 USER = User defined Database





’This parameter has not been assessed’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Cr and Fe diffusion fcc Cr-Fe’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Cr and Ni diffusion fcc Cr-Ni’ ’B. Jönsson: Z. Metallkunde 86(1995)686-692; Cr, Fe and Ni diffusion fcc Cr-Fe-Ni’ ’B. Jönsson: Scand. J. Metall. 23(1994)201-208; Fe and Ni diffusion fcc Fe -Ni’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Ni self-diffusion’ ’B. Jönsson: ISIJ International, 35(1995)1415-1421; Cr, Fe and Ni diffusion bcc Cr-Fe-Ni’ ’B. Jönsson: Z. Metallkunde 83(1992)349-355; Cr, Co, Fe and Ni diffusion in bcc Fe’ -OK-APP:APP: @@APP: @@ ENTER THE DICTRA MONITOR WHERE WE WILL SETUP OUR SYSTEM

APP: @@APP: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> @@DIC> @@ LIST MOBILITIES IN THE LIQUIDDIC> @@DIC> list-mobility-data Sorry, LIST-DATA disabled for this databaseDIC>DIC>DIC> liquid NO SUCH COMMAND, USE HELPDIC>DIC>DIC> @@DIC> @@ AMEND THE DIFFUSIVITY DATA IN THE LIQUIDDIC> @@DIC> @@ LET’S CHANGE TO A DIFFUSIVITY WHICH IS 1000 TIMES HIGHER THAN THEDIC> @@ VALUE IN THE MOB-DATABASE. THIS SHOULD BE ENOUGH IN ORDER FOR US TODIC> @@ ASSUME THAT THE COMPOSITION IN THE LIQUID IS ATT ALL TIMES HOMOGENEOUS.DIC> @@DIC> amend_mobility_dataPARAMETER: *** ERROR, PLEASE RE-ENTER EACH PART SEPARATELYIDENTIFIER: dqPHASE NAME: liquid&crCONSTITUENT: crINTERACTING CONSTITUENT: DQ(LIQUID&CR#1,CR;0) = Sorry, database encryptedDO YOU WANT TO CHANGE THE NUMBER OF RANGES /NO/: yes I AM SORRY BUT YOU MUST THEN REENTER ALL RANGES DQ(LIQUID&CR#1,CR;0) =LOW TEMPERATURE LIMIT /298.15/: 298.15FUNCTION: +R*T*LN(1E-06);HIGH TEMPERATURE LIMIT /6000/: 6000ANY MORE RANGES /N/: noDIC>DIC> amend_mobility_dataPARAMETER: dq(liquid&cr,fe;0) DQ(LIQUID&CR#1,FE;0) = Sorry, database encryptedDO YOU WANT TO CHANGE THE NUMBER OF RANGES /NO/: y I AM SORRY BUT YOU MUST THEN REENTER ALL RANGES DQ(LIQUID&CR#1,FE;0) =LOW TEMPERATURE LIMIT /298.15/: 298.15 +R*T*LN(1E-06); 6000 nDIC>DIC> am-mob dq(liquid&cr,ni;0) DQ(LIQUID&CR#1,NI;0) = Sorry, database encryptedDO YOU WANT TO CHANGE THE NUMBER OF RANGES /NO/: y I AM SORRY BUT YOU MUST THEN REENTER ALL RANGES DQ(LIQUID&CR#1,NI;0) =LOW TEMPERATURE LIMIT /298.15/: 298.15 +R*T*LN(1E-06); 6000 nDIC>DIC> am-mob dq(liquid&ni,cr;0) DQ(LIQUID&NI#1,CR;0) = Sorry, database encryptedDO YOU WANT TO CHANGE THE NUMBER OF RANGES /NO/: y I AM SORRY BUT YOU MUST THEN REENTER ALL RANGES DQ(LIQUID&NI#1,CR;0) =LOW TEMPERATURE LIMIT /298.15/: 298.15 +R*T*LN(1E-06); 6000 nDIC>DIC> am-mob dq(liquid&ni,fe;0) DQ(LIQUID&NI#1,FE;0) = Sorry, database encryptedDO YOU WANT TO CHANGE THE NUMBER OF RANGES /NO/: y I AM SORRY BUT YOU MUST THEN REENTER ALL RANGES DQ(LIQUID&NI#1,FE;0) =LOW TEMPERATURE LIMIT /298.15/: 298.15 +R*T*LN(1E-06); 6000 nDIC>DIC> am-mob dq(liquid&ni,ni;0) DQ(LIQUID&NI#1,NI;0) = Sorry, database encryptedDO YOU WANT TO CHANGE THE NUMBER OF RANGES /NO/: y I AM SORRY BUT YOU MUST THEN REENTER ALL RANGES

DQ(LIQUID&NI#1,NI;0) =LOW TEMPERATURE LIMIT /298.15/: 298.15 +R*T*LN(1E-06); 6000 nDIC>DIC> am-mob dq(liquid&fe,cr;0) DQ(LIQUID&FE#1,CR;0) = Sorry, database encryptedDO YOU WANT TO CHANGE THE NUMBER OF RANGES /NO/: y I AM SORRY BUT YOU MUST THEN REENTER ALL RANGES DQ(LIQUID&FE#1,CR;0) =LOW TEMPERATURE LIMIT /298.15/: 298.15 +R*T*LN(1E-06); 6000 nDIC>DIC> am-mob dq(liquid&fe,fe;0) DQ(LIQUID&FE#1,FE;0) = Sorry, database encryptedDO YOU WANT TO CHANGE THE NUMBER OF RANGES /NO/: y I AM SORRY BUT YOU MUST THEN REENTER ALL RANGES DQ(LIQUID&FE#1,FE;0) =LOW TEMPERATURE LIMIT /298.15/: 298.15 +R*T*LN(1E-06); 6000 nDIC>DIC> am-mob dq(liquid&fe,ni;0) DQ(LIQUID&FE#1,NI;0) = Sorry, database encryptedDO YOU WANT TO CHANGE THE NUMBER OF RANGES /NO/: y I AM SORRY BUT YOU MUST THEN REENTER ALL RANGES DQ(LIQUID&FE#1,NI;0) =LOW TEMPERATURE LIMIT /298.15/: 298.15 +R*T*LN(1E-06); 6000 nDIC>DIC> li-mob Sorry, LIST-DATA disabled for this databaseDIC>DIC>DIC> liquid NO SUCH COMMAND, USE HELPDIC>DIC>DIC> @@DIC> @@ ENTER GLOBAL CONDITION T.DIC> @@DIC> @@ LET US LOWER THE TEMPERATURE WITH A RATE OF 1 K/SDIC> set-cond glob T 0 1900-1*TIME; * N

DIC>DIC> @@DIC> @@ ENTER A REGION CALLED smaltaDIC> @@DIC> enter-region smaltaDIC>DIC> @@DIC> @@ ENTER A DOUBLE GEOMETRIC GRID INTO THE REGION.DIC> @@DIC> enter-gridREGION NAME : /SMALTA/: smaltaWIDTH OF REGION /1/: 1e-4TYPE /LINEAR/: doubleNUMBER OF POINTS /50/: 60VALUE OF R IN THE GEOMETRICAL SERIE FOR LOWER PART OF REGION: 1.11VALUE OF R IN THE GEOMETRICAL SERIE FOR UPPER PART OF REGION: 0.9DIC>DIC> @@DIC> @@ ENTER ACTIVE PHASES INTO REGIONDIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: actREGION NAME : /SMALTA/: smaltaPHASE TYPE /MATRIX/: matrixPHASE NAME: /NONE/: liqDIC>DIC> @@DIC> @@ ENTER INACTIVE PHASES INTO REGION, BOTH PHASES ON THE SAME SIDE OFDIC> @@ THE LIQUID REGION IN ORDER TO GET A PERITECTIC REACTION.DIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: inactATTACH TO REGION NAMED /SMALTA/: smaltaATTACHED TO THE RIGHT OF SMALTA /YES/: yesPHASE NAME: /NONE/: fcc#1DEPENDENT COMPONENT ? /NI/: fe

REQUIRED DRIVING FORCE FOR PRECIPITATION: /1E-05/: 1e-5CONDITION TYPE /CLOSED_SYSTEM/: closedDIC>DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: inactATTACH TO REGION NAMED /SMALTA/: smaltaATTACHED TO THE RIGHT OF SMALTA /YES/: yesPHASE NAME: /NONE/: bcc#1DEPENDENT COMPONENT ? /NI/: fe REQUIRED DRIVING FORCE FOR PRECIPITATION: /1E-05/: 1e-5CONDITION TYPE /CLOSED_SYSTEM/: closedDIC>DIC> @@DIC> @@ ENTER START COMPOSITION FOR THE LIQUIDDIC> @@DIC> enter-compositionREGION NAME : /SMALTA/: smaltaPHASE NAME: /LIQUID/: liqDEPENDENT COMPONENT ? /NI/: feCOMPOSITION TYPE /MOLE_FRACTION/: w-pPROFILE FOR /CR/: cr lin 18 18PROFILE FOR /NI/: ni lin 8 8DIC>DIC> @@DIC> @@ BOUNDARY CONDITION WILL BE A CLOSED SYSTEM (DEFAULT) AS WE DO NOT SPECIFYDIC> @@ ANYTHING ELSE.DIC> @@DIC>DIC> @@DIC> @@ SET THE SIMULATION TIMEDIC> @@DIC> set-simulation-timeEND TIME FOR INTEGRATION /.1/: 200AUTOMATIC TIMESTEP CONTROL /YES/: yesMAX TIMESTEP DURING INTEGRATION /20/: 1INITIAL TIMESTEP : /1E-07/:SMALLEST ACCEPTABLE TIMESTEP : /1E-07/:DIC>DIC>DIC>DIC>DIC> @@DIC> @@ CHECK INTERFACE POSSITIONDIC> @@DIC> @@ THIS IN ORDER TO MAKE SURE THAT THE LIQUID REGION DOESN’T SHRINKDIC> @@ TO MUCH DURING A TIMESTEP. THE TIMESTEP WILL NOW IN ADDITION BEDIC> @@ CONTROLLED BY THE PHASE INTERFACE DISPLACEMENT DURING THE SIMULATION.DIC> @@DIC> s-s-cNS01A PRINT CONTROL : /0/:FLUX CORRECTION FACTOR : /1/:NUMBER OF DELTA TIMESTEPS IN CALLING MULDIF: /2/:CHECK INTERFACE POSITION /NO/: yesVARY POTENTIALS OR ACTIVITIES : /ACTIVITIES/:ALLOW AUTOMATIC SWITCHING OF VARYING ELEMENT : /YES/:SAVE WORKSPACE ON FILE (YES,NO,0-999) /YES/:DEGREE OF IMPLICITY WHEN INTEGRATING PDEs (0 -> 0.5 -> 1): /.5/:MAX TIMESTEP CHANGE PER TIMESTEP : /2/:USE FORCED STARTING VALUES IN EQUILIBRIUM CALCULATION /NO/:ALWAYS CALCULATE STIFFNES MATRIX IN MULDIF /YES/:CALCULATE RESIDUAL FOR DEPENDENT COMPONENT /NO/: @@DIC> @@ SAVE THE SETUP ON A NEW STORE FILE AND EXIT DICTRADIC> @@DIC> save exb4c YDIC>DIC> set-inter --OK---DIC>DIC> CPU time 4 seconds


SYS:SYS:SYS:SYS:SYS: @@ exb4c_run.DCMSYS:SYS: @@SYS: @@ FILE FOR RUNNING EXAMPLE b4bSYS: @@SYS:SYS: @@SYS: @@ ENTER DICTRA MONITOR AND READ THE SETUP FROM FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exb4c OKDIC>DIC> @@DIC> @@ START THE SIMULATIONDIC> @@DIC> sim yes Automatic start values will be set Old start values kept Automatic start values will be set Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: CR = .191520367992483 FE = .733068011219292 NI = .0754116207882254 TOTAL SIZE OF SYSTEM: 1E-04 [m] U-FRACTION IN SYSTEM: CR = .191520367992483 FE = .733068011219292 NI = .0754116207882254 TOTAL SIZE OF SYSTEM: 1E-04 [m] 2 GRIDPOINT(S) ADDED TO CELL #1 REGION: SMALTA










: DELETING TIME-RECORD FOR TIME 170.48518 DELETING TIME-RECORD FOR TIME 170.48559 DELETING TIME-RECORD FOR TIME 170.48641 DELETING TIME-RECORD FOR TIME 170.48805 DELETING TIME-RECORD FOR TIME 170.49132 DELETING TIME-RECORD FOR TIME 170.49788 DELETING TIME-RECORD FOR TIME 170.51098 DELETING TIME-RECORD FOR TIME 170.53720 DELETING TIME-RECORD FOR TIME 170.58963 DELETING TIME-RECORD FOR TIME 170.69448 DELETING TIME-RECORD FOR TIME 170.90420 DELETING TIME-RECORD FOR TIME 171.32363 DELETING TIME-RECORD FOR TIME 172.16249 DELETING TIME-RECORD FOR TIME 173.16249 DELETING TIME-RECORD FOR TIME 174.16249 DELETING TIME-RECORD FOR TIME 175.16249 DELETING TIME-RECORD FOR TIME 176.16249 DELETING TIME-RECORD FOR TIME 177.16249 DELETING TIME-RECORD FOR TIME 178.16249 DELETING TIME-RECORD FOR TIME 179.16249 DELETING TIME-RECORD FOR TIME 180.16249 DELETING TIME-RECORD FOR TIME 181.16249 DELETING TIME-RECORD FOR TIME 182.16249 DELETING TIME-RECORD FOR TIME 183.16249 DELETING TIME-RECORD FOR TIME 184.16249 DELETING TIME-RECORD FOR TIME 185.16249 DELETING TIME-RECORD FOR TIME 186.16249 DELETING TIME-RECORD FOR TIME 187.16249 DELETING TIME-RECORD FOR TIME 188.16249 DELETING TIME-RECORD FOR TIME 189.16249 DELETING TIME-RECORD FOR TIME 190.16249 DELETING TIME-RECORD FOR TIME 191.16249 DELETING TIME-RECORD FOR TIME 192.16249 DELETING TIME-RECORD FOR TIME 193.16249 DELETING TIME-RECORD FOR TIME 194.16249 DELETING TIME-RECORD FOR TIME 195.16249 DELETING TIME-RECORD FOR TIME 196.16249 DELETING TIME-RECORD FOR TIME 197.16249 DELETING TIME-RECORD FOR TIME 198.16249

KEEPING TIME-RECORD FOR TIME 199.16249 AND FOR TIME 200.00000 WORKSPACE RECLAIMEDDIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC> @@DIC> @@ THE SIMULATION IS FINISHEDDIC> @@DIC>DIC> set-inter --OK---DIC>DIC> CPU time 1136 seconds


SYS:

SYS:SYS:SYS:SYS: @@ exb4c_plot.DCMSYS:SYS: @@SYS: @@ FILE FOR GENERATING GRAPHICAL OUTPUT FOR EXAMPLE b4cSYS: @@SYS:SYS: @@SYS: @@ GO TO THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exb4c OKDIC>DIC> @@DIC> @@ GO TO THE POST PROCESSORDIC> @@DIC> post


POST-1:POST-1: set-title Fe-18%Cr-8%NiPOST-1:POST-1: @@POST-1: @@ PLOT FRACTION SOLID AND COMPARE WITH SCHEIL-GULLIVER SIMULATION ANDPOST-1: @@ EQUILIBRIUM SOLIDIFICATION (DATA ON FILE exb4.exp). IN THIS CASE WEPOST-1: @@ MAY SEE THAT ALL THREE LINES INITIALLY FALL ON THE SAME LINE.POST-1: @@POST-1: enter func fs=1-ivv(liquid);POST-1: s-d-a x fsPOST-1: s-s-s x n 0 1POST-1: s-ax-te x n Fraction SolidPOST-1:POST-1: s-d-a y t-cPOST-1: s-s-s y n 1420 1480POST-1:POST-1: s-p-c interf smalta lowerPOST-1:POST-1: app y exb4c.exp 0; 1POST-1: plo SCREEN

POST-1:POST-1:POST-1:POST-1: set-inter --OK---POST-1:POST-1: CPU time 1 seconds


1420

1430

1440

1450

1460

1470

1480

TE

MP

ER

AT

UR

E-C

ELS

IUS

0 0.2 0.4 0.6 0.8 1.0

Fraction Solid



CELL #1

Example b4d


( Peritectic reaction, Heat-flux controls the temperature)

1E-4

Liquid BCCFCC

ν

Time > 0

ν

Q


SYS:SYS:SYS:SYS:SYS:SYS: @@ exb4d_setup.DCMSYS:SYS: @@----------------------------------------------------------------------------SYS: @@ SAME AS exb4a BUT, NOW A PERITECTIC REACTION IS ASSUMED, LIQUID + BCC ->SYS: @@ FCC. HENCE THE FCC REGION SHOULD APPEAR INBETWEEN THE LIQUID AND THE BCC.SYS: @@SYS: @@ COMPARISON IS MADE WITH BOTH A SCHEIL-GULLIVER SIMULATION AND EQUILIBRIUMSYS: @@ SOLIDIFICATION CONDITIONS, BOTH MADE WITH THERMOCALC.SYS: @@----------------------------------------------------------------------------SYS:SYS: @@SYS: @@ WE START BY GOING TO THE DATABASE MODULE.SYS: @@SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7:TDB_TCFE7: @@ LET US USE THE TCFE DATABASE FOR THERMODYNAMIC DATATDB_TCFE7: sw tcfe7TDB_TCFE7:TDB_TCFE7: @@ DEFINE WHAT SYSTEM WE WANT TO WORK WITHTDB_TCFE7: def-sys fe ni cr FE NI CR DEFINEDTDB_TCFE7:TDB_TCFE7: @@ EXCLUDE THE THERMODYNAMIC DATA FOR THE PHASES THAT IS NOT NEEDEDTDB_TCFE7: rej ph /all LIQUID:L BCC_A2 FCC_A1 HCP_A3 A1_KAPPA KAPPA SIGMA CHI_A12 LAVES_PHASE_C14 CR3SI NBNI3 NI3TI REJECTEDTDB_TCFE7: res ph fcc liq bcc FCC_A1 LIQUID:L BCC_A2 RESTOREDTDB_TCFE7:TDB_TCFE7: @@ RETRIEVE DATA FROM DATABASE FILETDB_TCFE7: get REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’ ’B.-J. Lee, Calphad (1993); revison of Fe-Cr and Fe-Ni liquid’ ’B.-J. Lee, unpublished revision (1991); C-Cr-Fe-Ni’ ’A. Markstrom, Swerea KIMAB, Sweden; Molar volumes’ ’X.-G. Lu, M. Selleby and B. Sundman, CALPHAD, Vol. 29, 2005, pp. 68-89; Molar volumes’ ’J. Brillo and I. Egry, Int. J. Thermophysics, 24, pp. 1155-1170’ ’X.-G. Lu, Thermo-Calc Software AB, Sweden,2006; Molar volumes’ ’J-O. Andersson and B. Sundman, Calphad, 11 (1987), 83-92; TRITA 0270 (1986); CR-FE’ ’A. Dinsdale and T. Chart, MTDS NPL, Unpublished work (1986); CR-NI’ ’A. Dinsdale, T. Chart, MTDS NPL, unpublished work (1986); FE-NI’ -OK-TDB_TCFE7:TDB_TCFE7: @@

TDB_TCFE7: @@ MOBILITY/DIFFUSIVITY DATA ARE STORED ON A SEPARATE DATABASE FILE.TDB_TCFE7: @@ SWITCH TO MOBILITY DATABASE AND APPEND DATATDB_TCFE7: @@TDB_TCFE7: app Use one of these databases







’This parameter has not been assessed’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Cr and Fe diffusion fcc Cr-Fe’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Cr and Ni diffusion fcc Cr-Ni’ ’B. Jönsson: Z. Metallkunde 86(1995)686-692; Cr, Fe and Ni diffusion fcc Cr-Fe-Ni’ ’B. Jönsson: Scand. J. Metall. 23(1994)201-208; Fe and Ni diffusion fcc Fe -Ni’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Ni self-diffusion’ ’B. Jönsson: ISIJ International, 35(1995)1415-1421; Cr, Fe and Ni diffusion bcc Cr-Fe-Ni’ ’B. Jönsson: Z. Metallkunde 83(1992)349-355; Cr, Co, Fe and Ni diffusion in bcc Fe’ -OK-APP:APP: @@APP: @@ ENTER THE DICTRA MONITOR WHERE WE WILL SETUP OUR SYSTEMAPP: @@APP: go d-m

attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> @@DIC> @@ ENTER GLOBAL CONDITION T.DIC> @@DIC> @@ LET US LOWER THE TEMPERATURE WITH A RATE OF 1 K/SDIC> @@DIC> set-cond glob Q 0 91.19; * N

DIC>DIC>DIC> set-initial-temp 1900DIC>DIC> @@DIC> @@ ENTER A REGION CALLED smaltaDIC> @@DIC> enter-region smaltaDIC>DIC> @@DIC> @@ ENTER A DOUBLE GEOMETRIC GRID INTO THE REGION.DIC> @@DIC> enter-gridREGION NAME : /SMALTA/: smaltaWIDTH OF REGION /1/: 1e-4TYPE /LINEAR/: doubleNUMBER OF POINTS /50/: 60VALUE OF R IN THE GEOMETRICAL SERIE FOR LOWER PART OF REGION: 1.11VALUE OF R IN THE GEOMETRICAL SERIE FOR UPPER PART OF REGION: 0.9DIC>DIC> @@DIC> @@ ENTER ACTIVE PHASES INTO REGIONDIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: actREGION NAME : /SMALTA/: smaltaPHASE TYPE /MATRIX/: matrixPHASE NAME: /NONE/: liqDIC>DIC> @@DIC> @@ ENTER INACTIVE PHASES INTO REGION, BOTH PHASES ON THE SAME SIDE OFDIC> @@ THE LIQUID REGION IN ORDER TO GET A PERITECTIC REACTION.DIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: inactATTACH TO REGION NAMED /SMALTA/: smaltaATTACHED TO THE RIGHT OF SMALTA /YES/: yesPHASE NAME: /NONE/: fcc#1DEPENDENT COMPONENT ? /NI/: fe REQUIRED DRIVING FORCE FOR PRECIPITATION: /1E-05/: 1e-3CONDITION TYPE /CLOSED_SYSTEM/: closedDIC>DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: inactATTACH TO REGION NAMED /SMALTA/: smaltaATTACHED TO THE RIGHT OF SMALTA /YES/: yesPHASE NAME: /NONE/: bcc#1DEPENDENT COMPONENT ? /NI/: fe REQUIRED DRIVING FORCE FOR PRECIPITATION: /1E-05/: 1e-3CONDITION TYPE /CLOSED_SYSTEM/: closedDIC>DIC> @@DIC> @@ ENTER START COMPOSITION FOR THE LIQUIDDIC> @@DIC> enter-compositionREGION NAME : /SMALTA/: smaltaPHASE NAME: /LIQUID/: liqDEPENDENT COMPONENT ? /NI/: feCOMPOSITION TYPE /MOLE_FRACTION/: w-pPROFILE FOR /CR/: cr lin 18 18PROFILE FOR /NI/: ni lin 8 8DIC>

DIC> @@DIC> @@ BOUNDARY CONDITION WILL BE A CLOSED SYSTEM (DEFAULT) AS WE DO NOT SPECIFYDIC> @@ ANYTHING ELSE.DIC> @@DIC>DIC> @@DIC> @@ SET THE SIMULATION TIMEDIC> @@DIC> set-simulation-timeEND TIME FOR INTEGRATION /.1/: 200AUTOMATIC TIMESTEP CONTROL /YES/:MAX TIMESTEP DURING INTEGRATION /20/:INITIAL TIMESTEP : /1E-07/:SMALLEST ACCEPTABLE TIMESTEP : /1E-07/:DIC>DIC>DIC>DIC> @@DIC> @@ CHECK INTERFACE POSSITIONDIC> @@DIC> @@ THIS IN ORDER TO MAKE SURE THAT THE LIQUID REGION DOESN’T SHRINKDIC> @@ TO MUCH DURING A TIMESTEP. THE TIMESTEP WILL NOW IN ADDITION BEDIC> @@ CONTROLLED BY THE PHASE INTERFACE DISPLACEMENT DURING THE SIMULATION.DIC> @@DIC> s-s-cNS01A PRINT CONTROL : /0/:FLUX CORRECTION FACTOR : /1/:NUMBER OF DELTA TIMESTEPS IN CALLING MULDIF: /2/:CHECK INTERFACE POSITION /NO/: yesVARY POTENTIALS OR ACTIVITIES : /ACTIVITIES/:ALLOW AUTOMATIC SWITCHING OF VARYING ELEMENT : /YES/: noSAVE WORKSPACE ON FILE (YES,NO,0-999) /YES/:DEGREE OF IMPLICITY WHEN INTEGRATING PDEs (0 -> 0.5 -> 1): /.5/:MAX TIMESTEP CHANGE PER TIMESTEP : /2/:USE FORCED STARTING VALUES IN EQUILIBRIUM CALCULATION /NO/:ALWAYS CALCULATE STIFFNES MATRIX IN MULDIF /YES/:CALCULATE RESIDUAL FOR DEPENDENT COMPONENT /NO/: @@DIC> @@ SAVE THE SETUP ON A NEW STORE FILE AND EXIT DICTRADIC> @@DIC> save exb4d YDIC>DIC> set-inter --OK---DIC>DIC> CPU time 4 seconds


SYS:SYS:SYS:SYS:SYS: @@ exb4d_run.DCMSYS:SYS: @@SYS: @@ FILE FOR RUNNING EXAMPLE b4bSYS: @@SYS:SYS: @@SYS: @@ ENTER DICTRA MONITOR AND READ THE SETUP FROM FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exb4d OKDIC>DIC> @@DIC> @@ START THE SIMULATIONDIC> @@DIC> sim Automatic start values will be set Old start values kept Automatic start values will be set Automatic start values will be set Old start values kept Automatic start values will be set TEMPERATURE: 1900. ENTHALPY: 0.7394E+05 U-FRACTION IN SYSTEM: CR = .191520367992483 FE = .733068011219292 NI = .0754116207882254 TOTAL SIZE OF SYSTEM: 1E-04 [m] TEMPERATURE: 1900. ENTHALPY: 0.7394E+05 U-FRACTION IN SYSTEM: CR = .191520367992483 FE = .733068011219292 NI = .0754116207882254 TOTAL SIZE OF SYSTEM: 1E-04 [m] 2 GRIDPOINT(S) ADDED TO CELL #1 REGION: SMALTA 3.80895067850596155E-025 TIME = 0.10000000E-06 DT = 0.10000000E-06 SUM OF SQUARES = 0.38089507E-24 TEMPERATURE: 1900. ENTHALPY: 0.7394E+05 U-FRACTION IN SYSTEM: CR = .191520367992483 FE = .733068011219292 NI = .0754116207882254 TOTAL SIZE OF SYSTEM: 1E-04 [m]

CPU time used in timestep 0 seconds 1.38187505093298716E-015

ERROR RETURN FROM NS01A BECAUSE A NEARBY STATIONARY POINT OF F(X) IS PREDICTED

*** ERROR 1890 IN DCNS01 *** ERROR RETURN FROM NS01A 5.06279617750060374E-030 TIME = 0.30341217E-04 DT = 0.30241217E-04 SUM OF SQUARES = 0.50627962E-29 TEMPERATURE: 1900. ENTHALPY: 0.7394E+05 U-FRACTION IN SYSTEM: CR = .191520367992483 FE = .733068011219292 NI = .0754116207882254 TOTAL SIZE OF SYSTEM: 1E-04 [m]

CPU time used in timestep 0 seconds 4.54703195698230921E-017 TIME = 0.90823651E-04 DT = 0.60482434E-04 SUM OF SQUARES = 0.45470320E-16 TEMPERATURE: 1900. ENTHALPY: 0.7394E+05 U-FRACTION IN SYSTEM: CR = .191520367992483 FE = .733068011219292 NI = .0754116207882254 : : :

:

CPU time used in timestep 9 seconds 3.20133830183482516E-019 TIME = 198.25566 DT = 1.4250000 SUM OF SQUARES = 0.32013383E-18 CELL # 1 VELOCITY AT INTERFACE # 2 IS 0.85904425E-07 AND 0.85904425E-07 POSITION OF INTERFACE R_FCC_A1 / R_BCC_A2 IS 0.53617917E-05 TEMPERATURE: 1702. ENTHALPY: 0.5585E+05 U-FRACTION IN SYSTEM: CR = .191433036808452 FE = .73310230581794 NI = .0754646573736084 TOTAL SIZE OF SYSTEM: 1E-04 [m]

5 GRIDPOINT(S) REMOVED FROM CELL #1 REGION: R_FCC_A1

CPU time used in timestep 7 seconds 7.16457436231480925E-019 TIME = 200.00000 DT = 1.7443428 SUM OF SQUARES = 0.71645744E-18 CELL # 1 VELOCITY AT INTERFACE # 2 IS 0.99525887E-07 AND 0.99525887E-07 POSITION OF INTERFACE R_FCC_A1 / R_BCC_A2 IS 0.55353990E-05 TEMPERATURE: 1698. ENTHALPY: 0.5569E+05 U-FRACTION IN SYSTEM: CR = .19143317088819 FE = .733102303399009 NI = .0754645257128003 TOTAL SIZE OF SYSTEM: 1E-04 [m]

MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE DELETING TIME-RECORD FOR TIME 194.60409 DELETING TIME-RECORD FOR TIME 195.49472 DELETING TIME-RECORD FOR TIME 195.58378 DELETING TIME-RECORD FOR TIME 195.76191 DELETING TIME-RECORD FOR TIME 196.11816 DELETING TIME-RECORD FOR TIME 196.83066

KEEPING TIME-RECORD FOR TIME 198.25566 AND FOR TIME 200.00000 WORKSPACE RECLAIMEDDIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC>DIC> @@DIC> @@ THE SIMULATION IS FINISHEDDIC> @@DIC>DIC> set-inter --OK---DIC>DIC> CPU time 1054 seconds


SYS:

SYS:SYS:SYS:SYS: @@ exb4d_plot.DCMSYS:SYS: @@SYS: @@ FILE FOR GENERATING GRAPHICAL OUTPUT FOR EXAMPLE b4bSYS: @@SYS:SYS: @@SYS: @@ GO TO THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exb4d OKDIC>DIC> @@DIC> @@ GO TO THE POST PROCESSORDIC> @@DIC> post


POST-1:POST-1: set-title Fe-18%Cr-8%NiPOST-1:POST-1: @@POST-1: @@ PLOT FRACTION SOLID AND COMPARE WITH SCHEIL-GULLIVER SIMULATION ANDPOST-1: @@ EQUILIBRIUM SOLIDIFICATION (DATA ON FILE exb4.exp)POST-1: @@POST-1: s-d-a x time INFO: Time is set as independent variablePOST-1: s-d-a y TPOST-1: s-p-c inter firstPOST-1: plot SCREEN

POST-1:POST-1: @?<Hit_return_to_continue>POST-1: enter func fs=1-ivv(liquid);POST-1: s-d-a x fsPOST-1: s-s-s x n 0 1POST-1: s-ax-te x n Fraction SolidPOST-1:POST-1: s-d-a y t-cPOST-1: s-s-s y n 1420 1480POST-1:POST-1: s-p-c interf smalta lowerPOST-1:POST-1: app y exb4d.exp 0; 1POST-1: plo SCREEN

POST-1:POST-1:POST-1:POST-1: set-inter --OK---POST-1: CPU time 1 seconds


1650

1700

1750

1800

1850

1900

T

0 50 100 150 200

TIME

DICTRA (2014-06-04:11.21.49) :Fe-18%Cr-8%Ni"FIRST" INTERFACE OF SYSTEM

CELL #1


1420

1430

1440

1450

1460

1470

1480

TE

MP

ER

AT

UR

E-C

ELS

IUS

0 0.2 0.4 0.6 0.8 1.0

Fraction Solid



CELL #1

Example b5

diffusion couple of Fe-Ni-Cr alloysγ/α/γ

T = 1373 K

γ●

ν

593.45E-6

α● ●● ●● ●●●


SYS:SYS:SYS:SYS:SYS:SYS: @@ exb5_setup.DCMSYS:SYS: @@SYS: @@-----------------------------------------------------------------------------SYS: @@ THIS EXAMPLE DEMONSTRATES THE EVALUATION OF A TERNARY FE-CR-NI DIFFUSIONSYS: @@ COUPLE. A THIN SLICE OF ALPHA PHASE (38%CR, 0%NI) IS CLAMPED BETWEENSYS: @@ TWO THICKER SLICES OF OF GAMMA PHASE (27%CR, 20%NI). THE ASSEMBLY ISSYS: @@ SUBSEQUENTLY HEAT TREATED AT 1373K. THIS SETUP CORRESPONDS TO DIFFUSIONSYS: @@ COUPLE A IN M. KAJIHARA, C.-B. LIM AND M. KIKUCHI: ISIJ INTERNATIONALSYS: @@ 33(1993)498-507 SEE ALSO M. KAJIHARA AND M. KIKICHI: ACTA METALL. MATER.SYS: @@ 41(1993)2045-2059SYS: @@-----------------------------------------------------------------------------SYS:SYS: @@SYS: @@ GOTO DATABASE AND READ THERMODYNAMIC AND KINETIC DATA.SYS: @@SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7: sw tcfe7TDB_TCFE7: def-sys cr fe ni CR FE NI DEFINEDTDB_TCFE7: rej-ph /all LIQUID:L BCC_A2 FCC_A1 HCP_A3 A1_KAPPA KAPPA SIGMA CHI_A12 LAVES_PHASE_C14 CR3SI NBNI3 NI3TI REJECTEDTDB_TCFE7: res-ph bcc,fcc BCC_A2 FCC_A1 RESTOREDTDB_TCFE7: get REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’ ’J-O. Andersson and B. Sundman, Calphad, 11 (1987), 83-92; TRITA 0270 (1986); CR-FE’ ’B.-J. Lee, unpublished revision (1991); C-Cr-Fe-Ni’ ’A. Dinsdale and T. Chart, MTDS NPL, Unpublished work (1986); CR-NI’ ’A. Dinsdale, T. Chart, MTDS NPL, unpublished work (1986); FE-NI’ ’X.-G. Lu, M. Selleby and B. Sundman, CALPHAD, Vol. 29, 2005, pp. 68-89; Molar volumes’ ’X.-G. Lu, Thermo-Calc Software AB, Sweden,2006; Molar volumes’ -OK-TDB_TCFE7:TDB_TCFE7: app Use one of these databases

TCFE7 = TCS Steels/Fe-Alloys Database v7.0 TCFE6 = TCS Steels/Fe-Alloys Database v6.2 TCFE5 = TCS Steels/Fe-Alloys Database v5.0 TCFE4 = TCS Steels/Fe-Alloys Database v4.1 TCFE3 = TCS Steels/Fe-Alloys Database v3.1 TCFE2 = TCS Steels/Fe-Alloys Database v2.1 TCFE1 = TCS Steels/Fe-Alloys Database v1.0

TCNI6 = TCS Ni-Alloys Database v6.0 TCNI5 = TCS Ni-Alloys Database v5.1 TCNI4 = TCS Ni-Alloys Database v4.0 TCNI1 = TCS Ni-Alloys Database v1.3 TCAL2 = TCS Al-Alloys Database v2.1 TCAL1 = TCS Al-Alloys Database v1.2 TCMG2 = TCS Mg-Alloys Database v2.0 TCMG1 = TCS Mg-Alloys Database v1.1 SSOL5 = SGTE Alloy Solutions Database v5.0 SSOL4 = SGTE Alloy Solutions Database v4.9f SSOL2 = SGTE Alloy Solutions Database v2.1 SSUB5 = SGTE Substances Database v5.1 SSUB4 = SGTE Substances Database v4.1 SSUB3 = SGTE Substances Database v3.3 SSUB2 = SGTE Substances Database v2.2 SNOB3 = SGTE Nobel Metal Alloys Database v3.1 SNOB1 = SGTE Nobel Metal Alloys Database v1.2 STBC2 = SGTE Thermal Barrier Coating TDB v2.2 STBC1 = SGTE Thermal Barrier Coating TDB v1.1 SALT1 = SGTE Molten Salts Database v1.2 SNUX6 = SGTE In-Vessel Nuclear Oxide TDB v6.2 SEMC2 = TC Semi-Conductors Database v2.1 SLAG3 = TCS Fe-containing Slag Database v3.2 SLAG2 = TCS Fe-containing Slag Database v2.2 SLAG1 = TCS Fe-containing Slag Database v1.2 TCOX5 = TCS Metal Oxide Solutions Database v5.1 TCOX4 = TCS Metal Oxide Solutions Database v4.1 ION3 = TCS Ionic Solutions Database v3.0 ION2 = TCS Ionic Solutions Database v2.6 ION1 = TCS Ionic Solutions Database v1.5 NOX2 = NPL Oxide Solutions Database v2.1 NSLD2 = NPL Solder Alloys Database v2.3 TCSLD1 = TCS Solder Alloys Database v1.1 TCMP2 = TCS Materials Processing Database v2.5 TCES1 = TCS Combustion/Sintering Database v1.1 TCSC1 = TCS Super Conductor Database v1.0 TCFC1 = TCS SOFC Database v1.0 TCNF2 = TCS Nuclear Fuels Database v2.1b NUMT2 = TCS Nuclear Materials Database v2.1 NUOX4 = TCS Nuclear Oxides Database v4.2 NUTO1 = TCS U-Zr-Si Ternary Oxides TDB v1.1 NUTA1 = TCS Ag-Cd-In Ternary Alloys TDB v1.1 NUCL10 = ThermoData NUCLEA Alloys-oxides TDB v10.2 MEPH11 = ThermoData MEPHISTA Nuclear Fuels TDB v11 TTNI8 = TT Ni-Alloys Database v8.3 TTNI7 = TT Ni-Alloys Database v7.4 TTNI6 = TT Ni-Alloys Database v6.3 TTNI5 = TT Ni-Alloys Database v5.2 TTNF5 = TT NiFe-Alloys Database v5.0 TTTI3 = TT Ti-Alloys Database v3.1 TTTI2 = TT Ti-Alloys Database v2.1 TTTIAL = TT TiAl-Alloys Database v1.1 TTAL8 = TT Al-Alloys Database v8.1 TTAL7 = TT Al-Alloys Database v7.1 TTAL6 = TT Al-Alloys Database v6.1 TTAL5 = TT Al-Alloys Database v5.1 TTAL4 = TT Al-Alloys Database v4.1 TTAL3 = TT Al-Alloys Database v3.1 TTMG5 = TT Mg-Alloys Database v5.1 TTMG4 = TT Mg-Alloys Database v4.2 TTMG3 = TT Mg-Alloys Database v3.1 TTMG2 = TT Mg-Alloys Database v2.1 TTZR1 = TT Zr-Alloys Database v1.1 TCAQ2 = TCS Aqueous Solution Database v2.7 AQS2 = TGG Aqueous Solution Database v2.5 GCE2 = TGG Geochemical/Environmental TDB v2.3 CCC1 = CCT Cemented Carbides Database v1.0 PURE5 = SGTE Unary (Pure Elements) TDB v5.1 PSUB = TCS Public Pure Substances TDB v1.2 PBIN = TCS Public Binary Alloys TDB v1.2 PTERN = TCS Public Ternary Alloys TDB v1.3 PKP = Kaufman Binary Alloys TDB v1.1 PCHAT = Chatenay-Malabry Binary Alloys TDB v1.1 PG35 = G35 Binary Semi-Conductors TDB v1.2

PION = TCS Public Ionic Solutions TDB v1.1 PAQ2 = TCS Public Aqueous Soln (SIT) TDB v2.4 PAQS2 = TCS Public Aqueous Soln (HKF) TDB v2.4 PGEO = Saxena Pure Minerals Database v1.2 MOB2 = TCS Alloys Mobility Database v2.4 MOB1 = TCS Alloys Mobility Database v1.3 MOBFE1 = TCS Steels/Fe-Alloys Mobility Database v1.0 MOBFE2 = TCS Steels/Fe-Alloys Mobility Database v2.0 MOBNI2 = TCS Ni-Alloys Mobility Database v2.4 MOBNI1 = TCS Ni-Alloys Mobility Database v1.0 MOBAL3 = TCS Al-Alloys Mobility Database v3.0 MOBAL2 = TCS Al-Alloys Mobility Database v2.0 MOBAL1 = TCS Al-Alloys Mobility Database v1.0 MOBTI1 = TCS Ti-Alloys Mobility Database v1.0 BISH = Bishop Dilute Al-Alloys MDB v1.0 OIKA = Oikawa Dilute Fe-Alloys MDB v1.0 PFRIB = Fridberg Dilute Fe-Alloys MDB v1.0 USER = User defined Database



VA DEFINEDAPP: def-sys cr fe ni CR FE NI DEFINEDAPP: rej-ph /all BCC_A2 FCC_A1 HCP_A3 LIQUID:L REJECTEDAPP: res-ph bcc,fcc BCC_A2 FCC_A1 RESTOREDAPP: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’This parameter has not been assessed’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Cr and Fe diffusion fcc Cr-Fe’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Cr and Ni diffusion fcc Cr-Ni’ ’B. Jönsson: Z. Metallkunde 86(1995)686-692; Cr, Fe and Ni diffusion fcc Cr-Fe-Ni’ ’B. Jönsson: Scand. J. Metall. 23(1994)201-208; Fe and Ni diffusion fcc Fe -Ni’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Ni self-diffusion’ ’B. Jönsson: ISIJ International, 35(1995)1415-1421; Cr, Fe and Ni diffusion bcc Cr-Fe-Ni’ ’B. Jönsson: Z. Metallkunde 83(1992)349-355; Cr, Co, Fe and Ni diffusion in bcc Fe’ -OK-APP:APP: @@APP: @@ GOTO DICTRA MODULE TO SETUP THE SIMULATIONAPP: @@APP: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> @@DIC> @@ SET GLOBAL CONDITIONSDIC> @@DIC> set-cond glob T 0 1373; * N

DIC>DIC> @@DIC> @@ ENTER TWO REGIONS, ONE FOR EACH PHASEDIC> @@

DIC> enter-region alfaDIC> enter-region gammaATTACH TO REGION NAMED /ALFA/:ATTACHED TO THE RIGHT OF ALFA /YES/:DIC> @@DIC> @@ ENTER GRID SIZE AND SPACINGSDIC> @@DIC> enter-grid alfa 93.45E-6 geo 40 0.8DIC> enter-grid gamma 500.0E-6 geo 80 1.05DIC>DIC> @@DIC> @@ SPECIFY WHICH PHASE GOES INTO WHICH REGIONDIC> @@DIC> enter-phase act alfa matrix bccDIC> enter-phase act gamma matrix fccDIC>DIC> @@DIC> @@ ENTER INITIAL COMPOSITIONS IN THE PHASESDIC> @@ N.B. DO NOT PUT 0%NI IN PHASE BCC, USE SOME SMALL VALUE INSTEADDIC> @@DIC> enter-compositionREGION NAME : /ALFA/: alfaPHASE NAME: /BCC_A2/: bccDEPENDENT COMPONENT ? /NI/: feCOMPOSITION TYPE /MOLE_FRACTION/: w-fPROFILE FOR /CR/: cr lin .38 .38PROFILE FOR /NI/: ni lin 1e-5 1e-5DIC>DIC> enter-compositionREGION NAME : /GAMMA/: gammaPHASE NAME: /FCC_A1/: fccDEPENDENT COMPONENT ? /NI/: feCOMPOSITION TYPE /MOLE_FRACTION/: w-fPROFILE FOR /CR/: cr lin .27 .27PROFILE FOR /NI/: ni lin .28 .28DIC>DIC> @@DIC> @@ SPECIFY SIMULATION TIMEDIC> @@DIC> set-simulation-timeEND TIME FOR INTEGRATION /.1/: 36E5AUTOMATIC TIMESTEP CONTROL /YES/:MAX TIMESTEP DURING INTEGRATION /360000/:INITIAL TIMESTEP : /1E-07/:SMALLEST ACCEPTABLE TIMESTEP : /1E-07/:DIC>DIC>DIC> SAVE exb5 YDIC>DIC> set-inter --OK---DIC>DIC> CPU time 4 seconds


SYS:SYS:SYS:SYS:SYS:SYS: @@ exb5_run.DCMSYS:SYS: @@SYS: @@ FILE FOR RUNNING EXAMPLE b5SYS: @@SYS:SYS: @@SYS: @@ ENTER DICTRA MONITOR AND READ THE SETUP FROM FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exb5 OKDIC>DIC> @@DIC> @@ START THE SIMULATIONDIC> @@DIC> simulate Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set Trying old scheme 4 GENERATING STARTING VALUES FOR CELL # 1 INTERFACE # 2 DETERMINING INITIAL EQUILIBRIUM VALUES DONE 6 OUT OF 9 *** ERROR 1611 IN QTHISS *** TOO MANY ITERATIONS Give the command INFO TROUBLE for help try 2 failed try 3 failed DETERMINED ACTIVITIES ACR(NI) 2.00457405352E-04

UNABLE TO OBTAIN GOOD STARTING VALUE USING THE OLD SCHEMEUSE NEW SCHEME /YES/:

Trying new scheme GENERATING STARTING VALUES FOR CELL # 1 INTERFACE # 2 DETERMINING INITIAL EQUILIBRIUM VALUES DETERMINED ACTIVITIES ACR(NI) 2.18152022645E-04

Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: CR = .305280432605602 FE = .471672082221692 NI = .223047485172706 TOTAL SIZE OF SYSTEM: 5.9345E-04 [m] U-FRACTION IN SYSTEM: CR = .305280432605602 FE = .471672082221692 NI = .223047485172706 TOTAL SIZE OF SYSTEM: 5.9345E-04 [m] 13 GRIDPOINT(S) ADDED TO CELL #1 REGION: ALFA 1 GRIDPOINT(S) ADDED TO CELL #1 REGION: GAMMA 2.58775178732586997E-022 TIME = 0.10000000E-06 DT = 0.10000000E-06 SUM OF SQUARES = 0.25877518E-21 CELL # 1 VELOCITY AT INTERFACE # 2 IS -0.27803333 AND -0.27803333 POSITION OF INTERFACE ALFA / GAMMA IS 0.93422197E-04 U-FRACTION IN SYSTEM: CR = .305282651470411 FE = .471675220319163 : : :

: U-FRACTION IN SYSTEM: CR = .30542299511782 FE = .471343710634849 NI = .223233294247331 TOTAL SIZE OF SYSTEM: 5.9345E-04 [m]

MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE DELETING TIME-RECORD FOR TIME 0.0000000 DELETING TIME-RECORD FOR TIME 0.10000000E-06 DELETING TIME-RECORD FOR TIME 0.73315636E-04 DELETING TIME-RECORD FOR TIME 0.21974691E-03 DELETING TIME-RECORD FOR TIME 0.51260945E-03 DELETING TIME-RECORD FOR TIME 0.10983345E-02 DELETING TIME-RECORD FOR TIME 0.22697847E-02 DELETING TIME-RECORD FOR TIME 0.46126851E-02 DELETING TIME-RECORD FOR TIME 0.89162832E-02 DELETING TIME-RECORD FOR TIME 0.17205570E-01 DELETING TIME-RECORD FOR TIME 0.28196779E-01 DELETING TIME-RECORD FOR TIME 0.34521022E-01 DELETING TIME-RECORD FOR TIME 0.47169508E-01 DELETING TIME-RECORD FOR TIME 0.72466479E-01 DELETING TIME-RECORD FOR TIME 0.12306042 DELETING TIME-RECORD FOR TIME 0.15314093 DELETING TIME-RECORD FOR TIME 0.21330195 DELETING TIME-RECORD FOR TIME 0.33362400 DELETING TIME-RECORD FOR TIME 0.40587493 DELETING TIME-RECORD FOR TIME 0.55037679 DELETING TIME-RECORD FOR TIME 0.83938052 DELETING TIME-RECORD FOR TIME 0.99767439 DELETING TIME-RECORD FOR TIME 1.3142621 DELETING TIME-RECORD FOR TIME 1.9474376 DELETING TIME-RECORD FOR TIME 3.2137884 DELETING TIME-RECORD FOR TIME 4.3476768 DELETING TIME-RECORD FOR TIME 6.6154536 DELETING TIME-RECORD FOR TIME 11.151007 DELETING TIME-RECORD FOR TIME 13.635232 DELETING TIME-RECORD FOR TIME 18.603682 DELETING TIME-RECORD FOR TIME 28.540582 DELETING TIME-RECORD FOR TIME 48.414382 DELETING TIME-RECORD FOR TIME 72.662778 DELETING TIME-RECORD FOR TIME 85.944171 DELETING TIME-RECORD FOR TIME 112.50696 DELETING TIME-RECORD FOR TIME 165.63253 DELETING TIME-RECORD FOR TIME 250.62201 DELETING TIME-RECORD FOR TIME 420.60098 DELETING TIME-RECORD FOR TIME 699.27882 DELETING TIME-RECORD FOR TIME 1256.6345 DELETING TIME-RECORD FOR TIME 2234.1864 DELETING TIME-RECORD FOR TIME 4189.2901 DELETING TIME-RECORD FOR TIME 8099.4975 DELETING TIME-RECORD FOR TIME 15919.912 DELETING TIME-RECORD FOR TIME 31560.742 DELETING TIME-RECORD FOR TIME 62842.401 DELETING TIME-RECORD FOR TIME 125405.72 DELETING TIME-RECORD FOR TIME 250532.36 DELETING TIME-RECORD FOR TIME 500785.63 DELETING TIME-RECORD FOR TIME 860785.63 DELETING TIME-RECORD FOR TIME 1220785.6 DELETING TIME-RECORD FOR TIME 1580785.6 DELETING TIME-RECORD FOR TIME 1940785.6 DELETING TIME-RECORD FOR TIME 2300785.6 DELETING TIME-RECORD FOR TIME 2660785.6 DELETING TIME-RECORD FOR TIME 3020785.6

KEEPING TIME-RECORD FOR TIME 3380785.6 AND FOR TIME 3600000.0 WORKSPACE RECLAIMEDDIC> set-inter --OK---DIC>DIC> CPU time 609 seconds


SYS:

SYS:SYS:SYS:SYS: @@ exb5_plot.DCMSYS:SYS: @@SYS: @@ FILE FOR GENERATING GRAPHICAL OUTPUT FOR EXAMPLE b5SYS: @@SYS:SYS: @@SYS: @@ GO TO THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exb5 OKDIC>DIC> @@DIC> @@ ENTER THE POST PROCESSOR, PLOT SOME QUANTITIES AND COMPARE WITH EXPERIMENTSDIC> @@DIC> post


POST-1:POST-1: set-title Diffusion Couple APOST-1:POST-1: @@POST-1: @@ WE ARE INTERESTED IN THE POSITION OF THE UPPER INTERFACE OF REGION ALFAPOST-1: @@POST-1: s-p-c interf alfa upperPOST-1:POST-1: @@POST-1: @@ l0 IS THE INITIAL THICKNESS USED FOR NORMALIZATIONPOST-1: @@POST-1: enter func l0=186.9e-6;POST-1: enter func aa=2*poi(alfa,u)/l0;POST-1: enter func ab=time/l0**2;POST-1: s-i-v timePOST-1:POST-1: s-d-a x abPOST-1: s-s-s x n 1e10 1e15POST-1: s-ax-ty x logPOST-1:POST-1: s-d-a y aaPOST-1: s-s-s y n 0 2POST-1:POST-1: app y exb5.expPROLOGUE NUMBER: /0/: 0DATASET NUMBER(s): /-1/: 7POST-1:POST-1: plo SCREEN

POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: @@POST-1: @@ LET US PLOT CONCENTRATION PROFILES FOR SOME DIFFERENT ANNEALING TIMESPOST-1: @@

POST-1: s-d-a x dist glo INFO: Distance is set as independent variablePOST-1: s-ax-ty x linPOST-1: s-s-s x n 0 350e-6POST-1:POST-1: s-d-a y w(*)POST-1: s-s-s y n 0 1POST-1:POST-1: s-p-c time 3600POST-1:POST-1: app y exb5.exp 0; 1POST-1: plo SCREEN

POST-1:POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: s-p-c time 36000POST-1: app y exb5.exp 0; 2POST-1: plo SCREEN

POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: s-p-c time 360000POST-1: app y exb5.exp 0; 3POST-1: plo SCREEN

POST-1:POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: s-p-c time 3600000POST-1: app y exb5.exp 0; 4POST-1: plo SCREEN

POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: @@POST-1: @@ FINALLY PLOT SOME DIFFERENT DIFFUSION PATHS.POST-1: @@POST-1: s-d-a x w(ni)POST-1: s-s-s x n .00 .40POST-1:POST-1: s-d-a y w(cr)POST-1: s-s-s y n .20 .45POST-1:POST-1: s-i-v dist globPOST-1:POST-1: s-p-c time 3600,36000,360000,3600000POST-1:POST-1: app y exb5.exp 0; 5 6POST-1: plo SCREEN

POST-1:POST-1:POST-1:POST-1: set-inter --OK---POST-1: CPU time 1 seconds


0

0.2

0.4

0.6

0.8

1.0

1.2

1.4

1.6

1.8

2.0

FU

NC

TIO

N A

A

1010 1011 1012 1013 1014 1015

FUNCTION AB

DICTRA (2014-06-04:11.32.17) :Diffusion Couple AUPPER INTERFACE OF REGION "ALFA#1"

CELL #1


0

0.1

0.2

0.3

0.4

0.5

0.6

0.7

0.8

0.9

1.0

W(*

)

0 5 10 15 20 25 30 3510-5

DISTANCE

Fe Cr Ni

DICTRA (2014-06-04:11.32.17) :Diffusion Couple ATIME = 3600

CELL #1


0

0.1

0.2

0.3

0.4

0.5

0.6

0.7

0.8

0.9

1.0

W(*

)

0 5 10 15 20 25 30 3510-5

DISTANCE

Fe Cr Ni


CELL #1


0.20

0.25

0.30

0.35

0.40

0.45

W(C

R)

0 0.1 0.2 0.3 0.4

W(NI)

1h 10h 100h 1000h

DICTRA (2014-06-04:11.32.17) :Diffusion Couple ATIME = 3600,36000,360000,3600000

CELL #1


SYS:SYS:SYS:SYS: @@SYS: @@ This example illustrates the effect of microsegration of phosphorus duringSYS: @@ peritectic solification in steel.SYS: @@SYS: @@SYS: @@ WE START BY GOING TO THE DATABASE MODULE.SYS: @@SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7:TDB_TCFE7: @@ LET US USE TCFE DATABASE FOR THERMODYNAMIC DATATDB_TCFE7: sw tcfe7TDB_TCFE7:TDB_TCFE7: @@ DEFINE WHAT SYSTEM WE WANT TO WORK WITHTDB_TCFE7: def-sys fe c si mn p FE C SI MN P DEFINEDTDB_TCFE7:TDB_TCFE7: @@ EXCLUDE THE THERMODYNAMIC DATA FOR THE PHASES THAT IS NOT NEEDEDTDB_TCFE7: rej ph /all GAS:G LIQUID:L BCC_A2 FCC_A1 HCP_A3 DIAMOND_FCC_A4 RED_P WHITE_P GRAPHITE CEMENTITE M23C6 M7C3 M5C2 KSI_CARBIDE A1_KAPPA KAPPA FE4N_LP1 FECN_CHI LAVES_PHASE_C14 M3SI G_PHASE CR3SI FE2SI MSI M5SI3 AL4C3 FE8SI2C SIC FEP CU3P M2P M3P REJECTEDTDB_TCFE7: res ph fcc liq bcc FCC_A1 LIQUID:L BCC_A2 RESTOREDTDB_TCFE7:TDB_TCFE7: @@ RETRIEVE DATA FROM DATABASE FILETDB_TCFE7: get REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’ ’P. Gustafson, Scan. J. Metall., 14 (1985), 259-267; TRITA 0237 (1984); C -FE’ ’P. Franke, estimated parameter within SGTE, 2007; Fe-C, Ni-C, Mo-C, C-Mn’ ’J. Grobner, H.L. Lukas and F. Aldinger, Calphad, 20 (1996), 247-254; Si-C and Al-Si-C’ ’W. Huang, Calphad, 13 (1989), 243-252; TRITA-MAC 388 (rev 1989); FE-MN’ ’J.-H. Shim, C.-S. Oh and D.N. Lee, J. Korean Inst. Met. Mater., 34 (1996), 1385-1393; Fe-P’ ’J. Lacaze and B. Sundman, Metall. Mater. Trans. A, 22A (1991), 2211-2223; Fe-Si and Fe-Si-C’ ’J. Miettinen and B. Hallstedt, Calphad, 22 (1998), 231-256; Fe-Si and Fe -Si-C’ ’J.E. Tibballs, SI Norway (1991) Rep. 890221-5; Mn-Si’ ’P. Franke, estimated parameter within SGTE, 2008; Fe-Mn-C’ ’J.-H. Shim, H.-J. Chung and D.N. Lee, Z. fur Metallkde., (1999); Fe-C-P’ ’B. Sundman, 1999, revision of the liquid Fe-Si-C description’

’NPL, unpublished work (1989); C-Mn-Si’ ’A. Forsberg and J. Agren, J. Phase Equil., 14 (1993), 354-363; Fe-Mn-Si’ ’B. Uhrenius (1993-1994), International journal of refractory metals and hard mater, Vol. 12, pp. 121-127; Molar volumes’ ’X.-G. Lu, M. Selleby and B. Sundman, CALPHAD, Vol. 29, 2005, pp. 68-89; Molar volumes’ ’X.-G. Lu, Thermo-Calc Software AB, Sweden,2006; Molar volumes’ ’W. Huang, Metall. Trans. A, 21A (1990), 2115-2123; TRITA-MAC 411 (Rev 1989); C-FE-MN’ ’A. Markstrom, Swerea KIMAB, Sweden; Molar volumes’ -OK-TDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ MOBILITY/DIFFUSIVITY DATA ARE STORED ON A SEPARATE DATABASE FILE.TDB_TCFE7: @@ SWITCH TO MOBILITY DATABASE AND APPEND DATATDB_TCFE7: @@TDB_TCFE7: app Use one of these databases

TCFE7 = TCS Steels/Fe-Alloys Database v7.0 TCFE6 = TCS Steels/Fe-Alloys Database v6.2 TCFE5 = TCS Steels/Fe-Alloys Database v5.0 TCFE4 = TCS Steels/Fe-Alloys Database v4.1 TCFE3 = TCS Steels/Fe-Alloys Database v3.1 TCFE2 = TCS Steels/Fe-Alloys Database v2.1 TCFE1 = TCS Steels/Fe-Alloys Database v1.0 TCNI6 = TCS Ni-Alloys Database v6.0 TCNI5 = TCS Ni-Alloys Database v5.1 TCNI4 = TCS Ni-Alloys Database v4.0 TCNI1 = TCS Ni-Alloys Database v1.3 TCAL2 = TCS Al-Alloys Database v2.1 TCAL1 = TCS Al-Alloys Database v1.2 TCMG2 = TCS Mg-Alloys Database v2.0 TCMG1 = TCS Mg-Alloys Database v1.1 SSOL5 = SGTE Alloy Solutions Database v5.0 SSOL4 = SGTE Alloy Solutions Database v4.9f SSOL2 = SGTE Alloy Solutions Database v2.1 SSUB5 = SGTE Substances Database v5.1 SSUB4 = SGTE Substances Database v4.1 SSUB3 = SGTE Substances Database v3.3 SSUB2 = SGTE Substances Database v2.2 SNOB3 = SGTE Nobel Metal Alloys Database v3.1 SNOB1 = SGTE Nobel Metal Alloys Database v1.2 STBC2 = SGTE Thermal Barrier Coating TDB v2.2 STBC1 = SGTE Thermal Barrier Coating TDB v1.1 SALT1 = SGTE Molten Salts Database v1.2 SNUX6 = SGTE In-Vessel Nuclear Oxide TDB v6.2 SEMC2 = TC Semi-Conductors Database v2.1 SLAG3 = TCS Fe-containing Slag Database v3.2 SLAG2 = TCS Fe-containing Slag Database v2.2 SLAG1 = TCS Fe-containing Slag Database v1.2 TCOX5 = TCS Metal Oxide Solutions Database v5.1 TCOX4 = TCS Metal Oxide Solutions Database v4.1 ION3 = TCS Ionic Solutions Database v3.0 ION2 = TCS Ionic Solutions Database v2.6 ION1 = TCS Ionic Solutions Database v1.5 NOX2 = NPL Oxide Solutions Database v2.1 NSLD2 = NPL Solder Alloys Database v2.3 TCSLD1 = TCS Solder Alloys Database v1.1 TCMP2 = TCS Materials Processing Database v2.5 TCES1 = TCS Combustion/Sintering Database v1.1 TCSC1 = TCS Super Conductor Database v1.0 TCFC1 = TCS SOFC Database v1.0 TCNF2 = TCS Nuclear Fuels Database v2.1b NUMT2 = TCS Nuclear Materials Database v2.1 NUOX4 = TCS Nuclear Oxides Database v4.2 NUTO1 = TCS U-Zr-Si Ternary Oxides TDB v1.1 NUTA1 = TCS Ag-Cd-In Ternary Alloys TDB v1.1 NUCL10 = ThermoData NUCLEA Alloys-oxides TDB v10.2 MEPH11 = ThermoData MEPHISTA Nuclear Fuels TDB v11 TTNI8 = TT Ni-Alloys Database v8.3 TTNI7 = TT Ni-Alloys Database v7.4 TTNI6 = TT Ni-Alloys Database v6.3 TTNI5 = TT Ni-Alloys Database v5.2

TTNF5 = TT NiFe-Alloys Database v5.0 TTTI3 = TT Ti-Alloys Database v3.1 TTTI2 = TT Ti-Alloys Database v2.1 TTTIAL = TT TiAl-Alloys Database v1.1 TTAL8 = TT Al-Alloys Database v8.1 TTAL7 = TT Al-Alloys Database v7.1 TTAL6 = TT Al-Alloys Database v6.1 TTAL5 = TT Al-Alloys Database v5.1 TTAL4 = TT Al-Alloys Database v4.1 TTAL3 = TT Al-Alloys Database v3.1 TTMG5 = TT Mg-Alloys Database v5.1 TTMG4 = TT Mg-Alloys Database v4.2 TTMG3 = TT Mg-Alloys Database v3.1 TTMG2 = TT Mg-Alloys Database v2.1 TTZR1 = TT Zr-Alloys Database v1.1 TCAQ2 = TCS Aqueous Solution Database v2.7 AQS2 = TGG Aqueous Solution Database v2.5 GCE2 = TGG Geochemical/Environmental TDB v2.3 CCC1 = CCT Cemented Carbides Database v1.0 PURE5 = SGTE Unary (Pure Elements) TDB v5.1 PSUB = TCS Public Pure Substances TDB v1.2 PBIN = TCS Public Binary Alloys TDB v1.2 PTERN = TCS Public Ternary Alloys TDB v1.3 PKP = Kaufman Binary Alloys TDB v1.1 PCHAT = Chatenay-Malabry Binary Alloys TDB v1.1 PG35 = G35 Binary Semi-Conductors TDB v1.2 PION = TCS Public Ionic Solutions TDB v1.1 PAQ2 = TCS Public Aqueous Soln (SIT) TDB v2.4 PAQS2 = TCS Public Aqueous Soln (HKF) TDB v2.4 PGEO = Saxena Pure Minerals Database v1.2 MOB2 = TCS Alloys Mobility Database v2.4 MOB1 = TCS Alloys Mobility Database v1.3 MOBFE1 = TCS Steels/Fe-Alloys Mobility Database v1.0 MOBFE2 = TCS Steels/Fe-Alloys Mobility Database v2.0 MOBNI2 = TCS Ni-Alloys Mobility Database v2.4 MOBNI1 = TCS Ni-Alloys Mobility Database v1.0 MOBAL3 = TCS Al-Alloys Mobility Database v3.0 MOBAL2 = TCS Al-Alloys Mobility Database v2.0 MOBAL1 = TCS Al-Alloys Mobility Database v1.0 MOBTI1 = TCS Ti-Alloys Mobility Database v1.0 BISH = Bishop Dilute Al-Alloys MDB v1.0 OIKA = Oikawa Dilute Fe-Alloys MDB v1.0 PFRIB = Fridberg Dilute Fe-Alloys MDB v1.0 USER = User defined Database



VA DEFINEDAPP: def-sys fe c si mn p FE C SI MN P DEFINEDAPP: rej ph /all BCC_A2 CEMENTITE FCC_A1 FE4N_LP1 HCP_A3 LIQUID:L REJECTEDAPP: res ph fcc liq bcc FCC_A1 LIQUID:L BCC_A2 RESTOREDAPP: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’This parameter has not been assessed’ ’J. Agren: Scripta Met. 20(1986)1507-1510; C diff in fcc C-Fe’ ’B. Jönsson: Scand. J. Metall. 23(1994)201-208; Fe and Ni diffusion fcc Fe -Ni’

’Bae et al.: Z. Metallkunde 91(2000)672-674; fcc Fe-Mn Mn-Ni’ ’V. V. Mural and P. L. Gruzin, Phys. Met. Metallogr. (English Transl.) 17 (5) (1964)154.; Impurity diff of P in fcc Fe.’ ’D. Bergner et al., Defect and Diffusion Forum 66-69(1989)409. Impurity diffusion of Si in fcc Fe.’ ’B. Jönsson: Z. Metallkunde 85(1994)498-501; C and N diffusion in bcc Cr -Fe-Ni’ ’B. Jönsson: Z. Metallkunde 83(1992)349-355; Cr, Co, Fe and Ni diffusion in bcc Fe’ ’B. Jönsson: Unpublished research bcc Fe-Si 1994’ ’Assessed from data presented in Landholt-Börnstein, Vol. 26, ed. H. Mehrer, springer (1990); Impurity diff of Mn in bcc Fe.’ ’Assessed from data presented in Landholt-Börnstein, Vol. 26, ed. H. Mehrer, springer (1990); Impurity diff of P in bcc Fe.’ -OK-APP:APP: @@APP: @@ ENTER THE DICTRA MONITOR WHERE WE WILL SETUP OUR SYSTEMAPP: @@APP: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> @@DIC> @@ ENTER GLOBAL CONDITION T.DIC> @@DIC> @@ LET US LOWER THE TEMPERATURE WITH A RATE OF 0.2 K/SDIC> @@DIC> set-cond glob T 0 1780-0.2*TIME; * N

DIC>DIC> @@DIC> @@ ENTER A REGION CALLED smaltaDIC> @@DIC> enter-region smaltaDIC>DIC> @@DIC> @@ ENTER A DOUBLE GEOMETRIC GRID INTO THE REGION.DIC> @@DIC> enter-gridREGION NAME : /SMALTA/: smaltaWIDTH OF REGION /1/: 1e-4TYPE /LINEAR/: doubleNUMBER OF POINTS /50/: 50VALUE OF R IN THE GEOMETRICAL SERIE FOR LOWER PART OF REGION: 1.11VALUE OF R IN THE GEOMETRICAL SERIE FOR UPPER PART OF REGION: 0.9DIC>DIC> @@DIC> @@ ENTER ACTIVE PHASES INTO REGIONDIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: actREGION NAME : /SMALTA/: smaltaPHASE TYPE /MATRIX/: matrixPHASE NAME: /NONE/: liqDIC>DIC> @@DIC> @@ ENTER INACTIVE PHASES INTO REGION, BOTH PHASES ON THE SAME SIDE OFDIC> @@ THE LIQUID REGION IN ORDER TO GET A PERITECTIC REACTION.DIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: inactATTACH TO REGION NAMED /SMALTA/: smaltaATTACHED TO THE RIGHT OF SMALTA /YES/: noPHASE NAME: /NONE/: fcc#1DEPENDENT COMPONENT ? /SI/: fe REQUIRED DRIVING FORCE FOR PRECIPITATION: /1E-05/: 1e-5CONDITION TYPE /CLOSED_SYSTEM/: closedDIC>DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: inact

ATTACH TO REGION NAMED /SMALTA/: smaltaATTACHED TO THE RIGHT OF SMALTA /YES/: noPHASE NAME: /NONE/: bcc#1DEPENDENT COMPONENT ? /SI/: fe REQUIRED DRIVING FORCE FOR PRECIPITATION: /1E-05/: 1e-5CONDITION TYPE /CLOSED_SYSTEM/: closedDIC>DIC> @@DIC> @@ ENTER START COMPOSITION FOR THE LIQUIDDIC> @@DIC> enter-compositionREGION NAME : /SMALTA/: smaltaPHASE NAME: /LIQUID/: liqDEPENDENT COMPONENT ? /SI/: feCOMPOSITION TYPE /MOLE_FRACTION/: w-pPROFILE FOR /C/: c lin 0.4 0.4PROFILE FOR /MN/: si lin 0.7 0.7PROFILE FOR /P/: mn lin 0.8 0.8PROFILE FOR /SI/: p lin 0.03 0.03DIC>DIC> @@DIC> @@ BOUNDARY CONDITION WILL BE A CLOSED SYSTEM (DEFAULT) AS WE DO NOT SPECIFYDIC> @@ ANYTHING ELSE.DIC> @@DIC>DIC> @@DIC> @@ SET THE SIMULATION TIMEDIC> @@DIC> set-simulation-timeEND TIME FOR INTEGRATION /.1/: 3000AUTOMATIC TIMESTEP CONTROL /YES/: yesMAX TIMESTEP DURING INTEGRATION /300/: 15INITIAL TIMESTEP : /1E-07/:SMALLEST ACCEPTABLE TIMESTEP : /1E-07/:DIC>DIC>DIC>DIC>DIC> @@DIC> @@ CHECK INTERFACE POSSITIONDIC> @@DIC> @@ THIS IN ORDER TO MAKE SURE THAT THE LIQUID REGION DOESN’T SHRINKDIC> @@ TO MUCH DURING A TIMESTEP. THE TIMESTEP WILL NOW IN ADDITION BEDIC> @@ CONTROLLED BY THE PHASE INTERFACE DISPLACEMENT DURING THE SIMULATION.DIC> @@DIC> s-s-cNS01A PRINT CONTROL : /0/:FLUX CORRECTION FACTOR : /1/:NUMBER OF DELTA TIMESTEPS IN CALLING MULDIF: /2/:CHECK INTERFACE POSITION /NO/: yesVARY POTENTIALS OR ACTIVITIES : /ACTIVITIES/:ALLOW AUTOMATIC SWITCHING OF VARYING ELEMENT : /YES/:SAVE WORKSPACE ON FILE (YES,NO,0-999) /YES/:DEGREE OF IMPLICITY WHEN INTEGRATING PDEs (0 -> 0.5 -> 1): /.5/:MAX TIMESTEP CHANGE PER TIMESTEP : /2/:USE FORCED STARTING VALUES IN EQUILIBRIUM CALCULATION /NO/:ALWAYS CALCULATE STIFFNES MATRIX IN MULDIF /YES/:CALCULATE RESIDUAL FOR DEPENDENT COMPONENT /NO/:DIC>DIC> @@DIC> @@ SAVE THE SETUP ON A NEW STORE FILE AND EXIT DICTRADIC> @@DIC> save exb6 YDIC>DIC> set-inter --OK---DIC>DIC> CPU time 4 seconds


SYS:SYS:SYS:SYS:SYS:SYS: @@ exb6_run.DCMSYS:SYS: @@SYS: @@ READ THE SETUP FROM FILE AND START THE SIMULATIONSYS: @@SYS:SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exb6 OKDIC> sim Automatic start values will be set Old start values kept Automatic start values will be set Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: C = .0182001993244348 FE = .959691496499054 MN = .00795815625198538 P = 5.29321190560921E-04 SI = .0136208267339645 TOTAL SIZE OF SYSTEM: 1E-04 [m] U-FRACTION IN SYSTEM: C = .0182001993244348 FE = .959691496499054 MN = .00795815625198538 P = 5.29321190560921E-04 SI = .0136208267339645 TOTAL SIZE OF SYSTEM: 1E-04 [m] 4 GRIDPOINT(S) ADDED TO CELL #1 REGION: SMALTA

TIME = 0.10000000E-06 DT = 0.10000000E-06 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = .0182001993244348 FE = .959691496499054 MN = .00795815625198538 P = 5.29321190560921E-04 SI = .0136208267339645 TOTAL SIZE OF SYSTEM: 1E-04 [m]









: DELETING TIME-RECORD FOR TIME 2058.3440 DELETING TIME-RECORD FOR TIME 2073.3440 DELETING TIME-RECORD FOR TIME 2088.3440 DELETING TIME-RECORD FOR TIME 2103.3440 DELETING TIME-RECORD FOR TIME 2118.3440 DELETING TIME-RECORD FOR TIME 2133.3440 DELETING TIME-RECORD FOR TIME 2148.3440 DELETING TIME-RECORD FOR TIME 2163.3440 DELETING TIME-RECORD FOR TIME 2178.3440 DELETING TIME-RECORD FOR TIME 2193.3440 DELETING TIME-RECORD FOR TIME 2208.3440 DELETING TIME-RECORD FOR TIME 2223.3440 DELETING TIME-RECORD FOR TIME 2238.3440 DELETING TIME-RECORD FOR TIME 2253.3440 DELETING TIME-RECORD FOR TIME 2268.3440 DELETING TIME-RECORD FOR TIME 2283.3440 DELETING TIME-RECORD FOR TIME 2298.3440 DELETING TIME-RECORD FOR TIME 2313.3440 DELETING TIME-RECORD FOR TIME 2328.3440 DELETING TIME-RECORD FOR TIME 2343.3440 DELETING TIME-RECORD FOR TIME 2358.3440 DELETING TIME-RECORD FOR TIME 2373.3440 DELETING TIME-RECORD FOR TIME 2388.3440 DELETING TIME-RECORD FOR TIME 2403.3440 DELETING TIME-RECORD FOR TIME 2418.3440 DELETING TIME-RECORD FOR TIME 2433.3440 DELETING TIME-RECORD FOR TIME 2448.3440 DELETING TIME-RECORD FOR TIME 2463.3440 DELETING TIME-RECORD FOR TIME 2478.3440 DELETING TIME-RECORD FOR TIME 2493.3440 DELETING TIME-RECORD FOR TIME 2508.3440 DELETING TIME-RECORD FOR TIME 2523.3440 DELETING TIME-RECORD FOR TIME 2538.3440 DELETING TIME-RECORD FOR TIME 2553.3440 DELETING TIME-RECORD FOR TIME 2568.3440 DELETING TIME-RECORD FOR TIME 2583.3440 DELETING TIME-RECORD FOR TIME 2598.3440 DELETING TIME-RECORD FOR TIME 2613.3440 DELETING TIME-RECORD FOR TIME 2628.3440 DELETING TIME-RECORD FOR TIME 2643.3440 DELETING TIME-RECORD FOR TIME 2658.3440 DELETING TIME-RECORD FOR TIME 2673.3440 DELETING TIME-RECORD FOR TIME 2688.3440 DELETING TIME-RECORD FOR TIME 2703.3440 DELETING TIME-RECORD FOR TIME 2718.3440 DELETING TIME-RECORD FOR TIME 2733.3440 DELETING TIME-RECORD FOR TIME 2748.3440 DELETING TIME-RECORD FOR TIME 2763.3440 DELETING TIME-RECORD FOR TIME 2778.3440 DELETING TIME-RECORD FOR TIME 2793.3440 DELETING TIME-RECORD FOR TIME 2808.3440 DELETING TIME-RECORD FOR TIME 2823.3440 DELETING TIME-RECORD FOR TIME 2838.3440 DELETING TIME-RECORD FOR TIME 2853.3440 DELETING TIME-RECORD FOR TIME 2868.3440 DELETING TIME-RECORD FOR TIME 2883.3440 DELETING TIME-RECORD FOR TIME 2898.3440 DELETING TIME-RECORD FOR TIME 2913.3440 DELETING TIME-RECORD FOR TIME 2928.3440 DELETING TIME-RECORD FOR TIME 2943.3440 DELETING TIME-RECORD FOR TIME 2958.3440 DELETING TIME-RECORD FOR TIME 2973.3440



SYS:

SYS:SYS:SYS:SYS:SYS: @@SYS: @@ GO TO THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exb6 OKDIC>DIC> @@DIC> @@ GO TO THE POST PROCESSORDIC> @@DIC> post


POST-1:POST-1: set-title Fe-0.4%C-0.7%Si-0.8%Mn-0.03%PPOST-1:POST-1: s-d-a y t-cPOST-1: s-d-a x time INFO: Time is set as independent variablePOST-1: s-p-c interf firstPOST-1: plot SCREEN

POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: @@POST-1: @@ PLOT FRACTION SOLIDPOST-1: @@POST-1: enter func fs=1-ivv(liq);POST-1: s-d-a x fsPOST-1: s-s-s x n 0 1POST-1: s-ax-te x n Fraction SolidPOST-1:POST-1: s-d-a y t-cPOST-1:POST-1:POST-1: s-p-c interf smalta lowerPOST-1:POST-1:POST-1: plot SCREEN

POST-1:POST-1: @?<Hit_return_to_continue>POST-1: s-d-a y ivv(bcc)POST-1: s-d-a x time INFO: Time is set as independent variablePOST-1:POST-1: plot SCREEN

POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: s-d-a y ivv(fcc)POST-1: plot SCREEN

POST-1:POST-1: @?<Hit_return_to_continue>POST-1: ent table solidVariable(s) ivv(bcc) ivv(fcc)POST-1:POST-1: s-d-a y solidCOLUMN NUMBER /*/:POST-1:POST-1: plot SCREEN

POST-1:POST-1: @?<Hit_return_to_continue>POST-1: s-d-a y w-p cPOST-1: s-d-a x dis gl INFO: Distance is set as independent variablePOST-1: s-p-c time 120,135,400,700,1500,3000POST-1:POST-1: plot SCREEN

POST-1:POST-1: @?<Hit_return_to_continue>POST-1: s-d-a y w-p mnPOST-1: plot SCREEN

POST-1:POST-1: @?<Hit_return_to_continue>POST-1: s-d-a y w-p siPOST-1: plot SCREEN

POST-1:POST-1: @?<Hit_return_to_continue>POST-1: s-d-a y w-p pPOST-1: plot SCREEN

POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: ent function mnnFUNCTION: w(mn)/0.008&POST-1: ent function sinFUNCTION: w(si)/0.007&POST-1: ent function pnFUNCTION: w(p)/0.0003&POST-1: ent function cnFUNCTION: w(c)/0.004&POST-1: ent tabel segregationVariable(s) mnn sin pn cnPOST-1:POST-1:POST-1: s-d-a y segregationCOLUMN NUMBER /*/:POST-1:POST-1:POST-1: s-p-c time 610POST-1: plot SCREEN

POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: s-p-c time 800POST-1: plot SCREEN

POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: s-p-c time 1500POST-1: plot SCREEN

POST-1:POST-1: @?<Hit_return_to_continue>

POST-1:POST-1: s-p-c time 3000POST-1: plot SCREEN

POST-1:POST-1: @?<Hit_return_to_continue>POST-1: set-inter --OK---POST-1: CPU time 5 seconds


900

1000

1100

1200

1300

1400

1500

1600

TE

MP

ER

AT

UR

E-C

ELS

IUS

0 500 1000 1500 2000 2500 3000

TIME

DICTRA (2014-06-04:13.17.14) :Fe-0.4%C-0.7%Si-0.8%Mn-0.03%P"FIRST" INTERFACE OF SYSTEM

CELL #1


1380

1400

1420

1440

1460

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TE

MP

ER

AT

UR

E-C

ELS

IUS

0 0.2 0.4 0.6 0.8 1.0

Fraction Solid

DICTRA (2014-06-04:13.17.14) :Fe-0.4%C-0.7%Si-0.8%Mn-0.03%PLOWER INTERFACE OF REGION "SMALTA#1"

CELL #1


0

0.05

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IVV

(BC

C)

0 500 1000 1500 2000 2500 3000

TIME

DICTRA (2014-06-04:13.17.15) :Fe-0.4%C-0.7%Si-0.8%Mn-0.03%P

CELL #1


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0.1

0.2

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1.0

IVV

(FC

C)

0 500 1000 1500 2000 2500 3000

TIME

DICTRA (2014-06-04:13.17.16) :Fe-0.4%C-0.7%Si-0.8%Mn-0.03%P

CELL #1


0

0.1

0.2

0.3

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TA

BLE

SO

LID

0 500 1000 1500 2000 2500 3000

TIME

DICTRA (2014-06-04:13.17.18) :Fe-0.4%C-0.7%Si-0.8%Mn-0.03%P

CELL #1


0

0.1

0.2

0.3

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WE

IGH

T-P

ER

CE

NT

C

0 1 2 3 4 5 6 7 8 9 1010-5

DISTANCE

DICTRA (2014-06-04:13.17.18) :Fe-0.4%C-0.7%Si-0.8%Mn-0.03%PTIME = 120,135,400,700,1500,3000

CELL #1


0.4

0.6

0.8

1.0

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1.8

WE

IGH

T-P

ER

CE

NT

MN

0 1 2 3 4 5 6 7 8 9 1010-5

DISTANCE


CELL #1


0.4

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WE

IGH

T-P

ER

CE

NT

SI

0 1 2 3 4 5 6 7 8 9 1010-5

DISTANCE


CELL #1


0

0.05

0.10

0.15

WE

IGH

T-P

ER

CE

NT

P

0 1 2 3 4 5 6 7 8 9 1010-5

DISTANCE


CELL #1


0.6

0.8

1.0

1.2

1.4

1.6

1.8

2.0

2.2

2.4

TA

BLE

SE

GR

EG

AT

ION

0 1 2 3 4 5 6 7 8 9 1010-5

DISTANCE

DICTRA (2014-06-04:13.17.18) :Fe-0.4%C-0.7%Si-0.8%Mn-0.03%PTIME = 610

CELL #1


0.6

0.8

1.0

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1.4

1.6

1.8

2.0

TA

BLE

SE

GR

EG

AT

ION

0 1 2 3 4 5 6 7 8 9 1010-5

DISTANCE


CELL #1


0.6

0.8

1.0

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1.4

1.6

1.8

TA

BLE

SE

GR

EG

AT

ION

0 1 2 3 4 5 6 7 8 9 1010-5

DISTANCE


CELL #1

Cell calculations

ν

ν

ν

Σ J = 0i

µ − µ = consti ref

Example c1

’Carbon cannon’ in Fe-C system, two-cell calculation α/γ

2E-7

l lll ll l

FCC

0.4% C

T = 673 K

2E-7

l lll ll l

BCC

0.4% C

Σ J = 0i



SYS:SYS:SYS:SYS:SYS:SYS: @@ exc1_setup.DCMSYS:SYS: @@-----------------------------------------------------------------------SYS: @@ THIS EXAMPLE SIMULATES WHAT HAPPENS TO A FERRITE PLATE THAT HASSYS: @@ INHERITED THE CARBON CONTENT OF ITS PARENT AUSTENITE. THE FERRITESYS: @@ PLATE FORMED IS EMBEDDED IN AN AUSTENITE MATRIX. THIS SETUPSYS: @@ CORRESPONDS TO A PROPOSED MECHANISM FOR FORMATION OF WIDMANNSTÄTTENSYS: @@ FERRITE OR FOR THE FERRITE PHASE OF THE BAINITE STRUCTURE. IT ISSYS: @@ ASSUMED THAT THE PHASE BOUNDARY BETWEEN FERRITE AND AUSTENITE ISSYS: @@ IMMOBILE, THIS IS ACHIVED IN THE SIMULATION BY PUTTING THE FERRITESYS: @@ AND THE AUSTENITE IN TWO DIFFERENT CELLS.SYS: @@SYS: @@ SEE ALSO M. HILLERT, L. HÖGLUND AND J. ÅGREN:SYS: @@ ACTA METALL. MATER. 41(1993)1951-1957SYS: @@-----------------------------------------------------------------------SYS:SYS: @@SYS: @@ RETRIEVE DATA FROM DATABASESYS: @@SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ USE TCFE DATABASE FOR THERMODYNAMIC DATATDB_TCFE7: @@TDB_TCFE7: sw tcfe7TDB_TCFE7: def-sys fe c FE C DEFINEDTDB_TCFE7: rej ph * all GAS:G LIQUID:L BCC_A2 FCC_A1 HCP_A3 DIAMOND_FCC_A4 GRAPHITE CEMENTITE M23C6 M7C3 M5C2 KSI_CARBIDE A1_KAPPA KAPPA FE4N_LP1 FECN_CHI LAVES_PHASE_C14 REJECTEDTDB_TCFE7: res ph fcc,bcc FCC_A1 BCC_A2 RESTOREDTDB_TCFE7: get REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’ ’P. Franke, estimated parameter within SGTE, 2007; Fe-C, Ni-C, Mo-C, C-Mn’ ’P. Gustafson, Scan. J. Metall., 14 (1985), 259-267; TRITA 0237 (1984); C -FE’ ’X.-G. Lu, M. Selleby and B. Sundman, CALPHAD, Vol. 29, 2005, pp. 68-89; Molar volumes’ ’X.-G. Lu, Thermo-Calc Software AB, Sweden,2006; Molar volumes’ -OK-TDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ SWITCH TO MOBILITY DATABASE TO RETRIEVE MOBILITY DATATDB_TCFE7: @@TDB_TCFE7: app mobfe2 Current database: TCS Steels/Fe-Alloys Mobility Database v2.0


VA DEFINEDAPP: def-sys fe c FE C DEFINEDAPP: rej ph * all BCC_A2 CEMENTITE FCC_A1 FE4N_LP1 HCP_A3 LIQUID:L REJECTEDAPP: res ph fcc,bcc FCC_A1 BCC_A2 RESTOREDAPP: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’This parameter has not been assessed’ ’J. Agren: Scripta Met. 20(1986)1507-1510; C diff in fcc C-Fe’ ’B. Jönsson: Scand. J. Metall. 23(1994)201-208; Fe and Ni diffusion fcc Fe -Ni’ ’B. Jönsson: Z. Metallkunde 85(1994)498-501; C and N diffusion in bcc Cr -Fe-Ni’ ’B. Jönsson: Z. Metallkunde 83(1992)349-355; Cr, Co, Fe and Ni diffusion in bcc Fe’ -OK-APP:APP: @@APP: @@ ENTER THE DICTRA MONITORAPP: @@APP: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> @@DIC> @@ ENTER GLOBAL CONDITION TDIC> @@DIC> set-cond glob T 0 673; * N

DIC>DIC> @@DIC> @@ IN THE FIRST CELLDIC> @@DIC> @@ ENTER REGION aus CONTAINING AUSTENITEDIC> @@ ENTER A GEOMETRICAL GRID INTO THAT REGIONDIC> @@ ENTER THE INITIAL COMPOSITION INTO THE AUSTENITEDIC> @@DIC> enter-region ausDIC> enter-grid aus 0.2e-6 geo 60 0.9DIC> enter-phase act aus matrix fcc_a1#1DIC>DIC> enter-compositionREGION NAME : /AUS/: ausPHASE NAME: /FCC_A1/: fcc_a1#1COMPOSITION TYPE /MOLE_FRACTION/: w-pPROFILE FOR /C/: cTYPE /LINEAR/: lin 0.4 0.4DIC>DIC> @@DIC> @@ IN THE SECOND CELLDIC> @@DIC> create-new-cellCELL DISTRIBUTION FACTOR /1/: 1 CREATING NEW CELL, NUMBER: 2 CELL 2 SELECTEDDIC-2>DIC-2> @@DIC-2> @@ ENTER REGION fer CONTAINING FERRITE

DIC-2> @@ ENTER A GEOMETRICAL GRID INTO THAT REGIONDIC-2> @@ ENTER THE INITIAL COMPOSITION INTO THE FERRITEDIC-2> @@DIC-2> enter-region ferDIC-2>DIC-2>DIC-2>DIC-2> enter-grid fer 0.2e-6 geo 60 0.9DIC-2> enter-phase act fer matrix bcc_a2#1DIC-2>DIC-2> enter-compositionREGION NAME : /FER/: ferPHASE NAME: /BCC_A2/: bcc_a2#1COMPOSITION TYPE /MOLE_FRACTION/: w-pPROFILE FOR /C/: cTYPE /LINEAR/: lin 0.4 0.4DIC-2>DIC-2> @@DIC-2> @@ SET THE SIMULATION TIME AND VARIOUS SIMULATION PARAMETERSDIC-2> @@DIC-2> set-simulation-timeEND TIME FOR INTEGRATION /.1/: 0.5AUTOMATIC TIMESTEP CONTROL /YES/:MAX TIMESTEP DURING INTEGRATION /.05/:INITIAL TIMESTEP : /1E-07/:SMALLEST ACCEPTABLE TIMESTEP : /1E-07/:DIC-2>DIC-2>DIC-2>DIC-2> @@DIC-2> @@ USE IMPLICIT ( 1 ) TIME INTEGRATIONDIC-2> @@DIC-2> set-simulation-condNS01A PRINT CONTROL : /0/:FLUX CORRECTION FACTOR : /1/:NUMBER OF DELTA TIMESTEPS IN CALLING MULDIF: /2/:CHECK INTERFACE POSITION /NO/:VARY POTENTIALS OR ACTIVITIES : /POTENTIAL/:ALLOW AUTOMATIC SWITCHING OF VARYING ELEMENT : /YES/:SAVE WORKSPACE ON FILE (YES,NO,0-999) /YES/:DEGREE OF IMPLICITY WHEN INTEGRATING PDEs (0 -> 0.5 -> 1): /.5/: 1.0MAX TIMESTEP CHANGE PER TIMESTEP : /2/:USE FORCED STARTING VALUES IN EQUILIBRIUM CALCULATION /NO/:ALWAYS CALCULATE STIFFNES MATRIX IN MULDIF /YES/:CALCULATE RESIDUAL FOR DEPENDENT COMPONENT /NO/:DIC-2> @@DIC-2> @@ SAVE THE SETUP ON A NEW STORE FILE AND EXITDIC-2> @@DIC-2> save exc1 YDIC-2>DIC-2> set-inter --OK---DIC-2>DIC-2> CPU time 4 seconds


SYS:SYS:SYS:SYS:SYS:SYS: @@ exc1_run.DCMSYS:SYS: @@SYS: @@ READ THE WORKSPACE AND START THE SIMULATIONSYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exc1 OKDIC> sim Automatic start values will be set Old start values kept Automatic start values will be set Automatic start values will be set Old start values kept Automatic start values will be set Automatic start values will be set Old start values kept Automatic start values will be set Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: C = .018673311178274 FE = 1 TOTAL SIZE OF SYSTEM: 4E-07 [m] U-FRACTION IN SYSTEM: C = .018673311178274 FE = 1 TOTAL SIZE OF SYSTEM: 4E-07 [m] 8 GRIDPOINT(S) ADDED TO CELL #1 REGION: AUS 8 GRIDPOINT(S) ADDED TO CELL #2 REGION: FER 3.65599002232175241E-020 TIME = 0.10000000E-06 DT = 0.10000000E-06 SUM OF SQUARES = 0.36559900E-19 U-FRACTION IN SYSTEM: C = .018673311178275 FE = 1 TOTAL SIZE OF SYSTEM: 4E-07 [m]

CPU time used in timestep 2 seconds 2 GRIDPOINT(S) ADDED TO CELL #1 REGION: AUS 2 GRIDPOINT(S) ADDED TO CELL #2 REGION: FER 6.61034514631183808E-021 TIME = 0.20000000E-06 DT = 0.10000000E-06 SUM OF SQUARES = 0.66103451E-20 U-FRACTION IN SYSTEM: C = .0186733111782754 FE = 1 TOTAL SIZE OF SYSTEM: 4E-07 [m]

CPU time used in timestep 1 seconds 2.51678542227172315E-026 TIME = 0.40000000E-06 DT = 0.20000000E-06 SUM OF SQUARES = 0.25167854E-25 U-FRACTION IN SYSTEM: C = .0186733111782754 FE = 1 TOTAL SIZE OF SYSTEM: 4E-07 [m]




: 3.19541271459968528E-024 TIME = 0.39931981 DT = 0.50000000E-01 SUM OF SQUARES = 0.31954127E-23 U-FRACTION IN SYSTEM: C = .0186733111751699 FE = 1 TOTAL SIZE OF SYSTEM: 4E-07 [m]

CPU time used in timestep 3 seconds 1.35688870513601607E-019 TIME = 0.44931981 DT = 0.50000000E-01 SUM OF SQUARES = 0.13568887E-18 U-FRACTION IN SYSTEM: C = .0186733111742488 FE = 1 TOTAL SIZE OF SYSTEM: 4E-07 [m]



MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE DELETING TIME-RECORD FOR TIME 0.0000000 DELETING TIME-RECORD FOR TIME 0.10000000E-06 DELETING TIME-RECORD FOR TIME 0.20000000E-06 DELETING TIME-RECORD FOR TIME 0.40000000E-06 DELETING TIME-RECORD FOR TIME 0.80000000E-06 DELETING TIME-RECORD FOR TIME 0.16000000E-05 DELETING TIME-RECORD FOR TIME 0.32000000E-05 DELETING TIME-RECORD FOR TIME 0.64000000E-05 DELETING TIME-RECORD FOR TIME 0.12800000E-04 DELETING TIME-RECORD FOR TIME 0.25600000E-04 DELETING TIME-RECORD FOR TIME 0.51200000E-04 DELETING TIME-RECORD FOR TIME 0.10240000E-03 DELETING TIME-RECORD FOR TIME 0.20480000E-03 DELETING TIME-RECORD FOR TIME 0.40960000E-03 DELETING TIME-RECORD FOR TIME 0.81920000E-03 DELETING TIME-RECORD FOR TIME 0.16384000E-02 DELETING TIME-RECORD FOR TIME 0.32768000E-02 DELETING TIME-RECORD FOR TIME 0.65536000E-02 DELETING TIME-RECORD FOR TIME 0.13107200E-01 DELETING TIME-RECORD FOR TIME 0.26214400E-01 DELETING TIME-RECORD FOR TIME 0.45271994E-01 DELETING TIME-RECORD FOR TIME 0.64885593E-01 DELETING TIME-RECORD FOR TIME 0.84981889E-01 DELETING TIME-RECORD FOR TIME 0.10569666 DELETING TIME-RECORD FOR TIME 0.12718488 DELETING TIME-RECORD FOR TIME 0.14966994 DELETING TIME-RECORD FOR TIME 0.17348791 DELETING TIME-RECORD FOR TIME 0.19915910 DELETING TIME-RECORD FOR TIME 0.22752299 DELETING TIME-RECORD FOR TIME 0.26001729 DELETING TIME-RECORD FOR TIME 0.29931981 DELETING TIME-RECORD FOR TIME 0.34931981 DELETING TIME-RECORD FOR TIME 0.39931981 DELETING TIME-RECORD FOR TIME 0.44931981

KEEPING TIME-RECORD FOR TIME 0.49931981 AND FOR TIME 0.50000000 WORKSPACE RECLAIMEDDIC>DIC>DIC>DIC> set-inter --OK---DIC>DIC> CPU time 140 seconds


SYS:

SYS:SYS:SYS:SYS: @@ exc1_plot.DCMSYS:SYS: @@SYS: @@ FILE FOR GENERATING GRAPHICAL OUTPUT FOR EXAMPLE c1SYS: @@SYS:SYS: @@SYS: @@ GO TO THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exc1 OKDIC>DIC> @@DIC> @@ GO TO THE POST PROCESSORDIC> @@DIC> post


POST-1:POST-1: @@POST-1: @@ LET US PLOT CARBON CONCENTRATION PROFILES IN FERRITE (CELL-2)POST-1: @@ WE THEN SET DISTANCE AS X-AXIS (NOT THAT DISTANCE IS SET INDEPENDENTPOST-1: @@ VARIABLE AUTOMATICALLY) AND W-FRACTION CARBON AS Y-AXISPOST-1: @@ REMEMBER THAT ONE ALSO HAS TO SET PLOT CONDITIONPOST-1: @@POST-1: select-cellNumber /NEXT/: 2 CELL 2 SELECTEDPOST-2:POST-2: @@POST-2: @@ NOTICE THAT THE PROMPT INCLUDES THE CURRENT CELL NUMBERPOST-2: @@POST-2: s-d-a x dist glo INFO: Distance is set as independent variablePOST-2: s-d-a y w(c)POST-2: s-p-c time .0001 .001 .01 .03 .1 .5POST-2:POST-2: @@POST-2: @@ SET TITLE ON DIAGRAMSPOST-2: @@POST-2: set-title Figure c1.1POST-2: plo SCREEN

POST-2:POST-2:POST-2:POST-2: @?<_hit_return_to_continue_>POST-2:POST-2: @@POST-2: @@ DO THE SAME THING FOR THE AUSTENITE (CELL-1)POST-2: @@POST-2: select-cellNumber /NEXT/: 1 CELL 1 SELECTEDPOST-1: set-title Figure c1.2

POST-1: plo SCREEN

POST-1:POST-1:POST-1:POST-1: @?<_hit_return_to_continue_>POST-1:POST-1: @@POST-1: @@ PLOT THE AVARAGE WEIGHT FRACTION OF CARBON IN FERRITE VS. SQUARE ROOTPOST-1: @@ OF TIME. START BY DEFINING A "SQUARE-ROOT-OF-TIME" FUNCTION.POST-1: @@POST-1: sel-cell 2 CELL 2 SELECTEDPOST-2: enter func sqrt=sqrt(time);POST-2: s-d-a x sqrtPOST-2: s-d-a y iww(2,c)POST-2: s-i-v timePOST-2: set-title Figure c1.3POST-2: plo SCREEN

POST-2:POST-2:POST-2:POST-2: @?<_hit_return_to_continue_>POST-2:POST-2: @@POST-2: @@ DO THE SAME THING FOR THE AUSTENITEPOST-2: @@POST-2: sel-cell 1 CELL 1 SELECTEDPOST-1: s-d-a y iww(1,c)POST-1: set-title Figure c1.4POST-1: plo SCREEN

POST-1:POST-1:POST-1:POST-1: @?<_hit_return_to_continue_>POST-1:POST-1: @@POST-1: @@ PLOT HOW THE CONCENTRATION IN FERRITE AT THE FERRITE/AUSTENITE BOUNDARYPOST-1: @@ V.S SQUARE ROOT OF TIME. THE FERRITE/AUSTENITE BOUNDARY IS REPRESENTEDPOST-1: @@ BY THE CELL BOUNDARY I.E. THE "LAST" INTERFACE.POST-1: @@POST-1: sel-cell 2 CELL 2 SELECTEDPOST-2: s-d-a y w(c)POST-2: s-p-c interface lastPOST-2: set-title Figure c1.5POST-2: plo SCREEN

POST-2:POST-2:POST-2:POST-2: @?<_hit_return_to_continue_>POST-2:POST-2: @@POST-2: @@ DO THE SAME THING FOR THE AUSTENITEPOST-2: @@POST-2: sel-cell 1 CELL 1 SELECTEDPOST-1: set-title Figure c1.6POST-1: plo SCREEN

POST-1:POST-1:POST-1:POST-1: @?<_hit_return_to_continue_>POST-1:POST-1: set-inter --OK---POST-1: CPU time 1 seconds


0

5

10

15

20

25

30

35

40

10-4

W(C

)

0 2 4 6 8 10 12 14 16 18 2010-8

DISTANCE

DICTRA (2014-06-04:14.28.18) :Figure c1.1TIME = 1E-04,.001,.01,.03,.1,.5

CELL #2


3

6

9

12

15

18

21

24

27

30

10-3

W(C

)

0 2 4 6 8 10 12 14 16 18 2010-8

DISTANCE

DICTRA (2014-06-04:14.28.18) :Figure c1.2TIME = 1E-04,.001,.01,.03,.1,.5

CELL #1


0

5

10

15

20

25

30

35

40

10-4

IWW

(2,C

)

0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8

FUNCTION SQRT

DICTRA (2014-06-04:14.28.18) :Figure c1.3

CELL #2


40

45

50

55

60

65

70

75

80

10-4

IWW

(1,C

)

0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8

FUNCTION SQRT

DICTRA (2014-06-04:14.28.18) :Figure c1.4

CELL #1


0

5

10

15

20

25

30

35

40

10-4

W(C

)

0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8

FUNCTION SQRT

DICTRA (2014-06-04:14.28.18) :Figure c1.5UPPER INTERFACE OF REGION "LAST"

CELL #2


0

5

10

15

20

25

30

10-3

W(C

)

0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8

FUNCTION SQRT

DICTRA (2014-06-04:14.28.18) :Figure c1.6UPPER INTERFACE OF REGION "LAST"

CELL #1

Example c2

Cementite disolution in an Fe-Cr-C alloy

( Three different particle sizes, Three cell problem )

Σ J = 0i

cem

FCC

cem

FCC

νcem

FCC

ν

T = 1183 K



SYS:SYS:SYS:SYS:SYS:SYS: @@ exc2_setup.DCMSYS:SYS:SYS: @@--------------------------------------------------------------------SYS: @@ SETUP FILE FOR CALCULATING THE DISSOLUTION OF CEMENTITE PARTICLESSYS: @@ IN AN AUSTENITE MATRIX.SYS: @@SYS: @@ THIS CASE IS IDENTICAL TO exb2 EXCEPT THAT WE HERE HAVE THREESYS: @@ DIFFERENT PARTICLE SIZES. ALTOGETHER SIX PARTICLES ARE CONSIDEREDSYS: @@ USING THREE DIFFERENT CELLS. THIS IN ORDER TO BE ABLE TO REPRESENTSYS: @@ SOME SIZE DISTRIBUTION AMONG THE CEMENTITE PARTICLES.SYS: @@SYS: @@ SE ALSO Z.-K. LIU, L. HÖGLUND, B. JÖNSSON AND J. ÅGREN:SYS: @@ METALL. TRANS. A 22A(1991)1745-1752SYS: @@--------------------------------------------------------------------SYS:SYS: @@SYS: @@ RETRIEVE DATA FROM DATABASESYS: @@SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ USE TCFE DATABASE FOR THERMODYNAMIC DATATDB_TCFE7: @@TDB_TCFE7: switch tcfe7TDB_TCFE7: def-sys fe cr c FE CR C DEFINEDTDB_TCFE7: rej ph * all GAS:G LIQUID:L BCC_A2 FCC_A1 HCP_A3 DIAMOND_FCC_A4 GRAPHITE CEMENTITE M23C6 M7C3 M5C2 M3C2 KSI_CARBIDE A1_KAPPA KAPPA FE4N_LP1 FECN_CHI SIGMA CHI_A12 LAVES_PHASE_C14 CR3SI REJECTEDTDB_TCFE7: res ph fcc cementite FCC_A1 CEMENTITE RESTOREDTDB_TCFE7: get REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’ ’J. Bratberg, Z. Metallkd., Vol 96 (2005), 335-344; Fe-Cr-Mo-C’ ’P. Gustafson, Scan. J. Metall., 14 (1985), 259-267; TRITA 0237 (1984); C -FE’ ’J-O. Andersson and B. Sundman, Calphad, 11 (1987), 83-92; TRITA 0270 (1986); CR-FE’ ’B.-J. Lee, unpublished revision (1991); C-Cr-Fe-Ni’ ’X.-G. Lu, Thermo-Calc Software AB, Sweden,2006; Molar volumes’ ’X.-G. Lu, M. Selleby and B. Sundman, CALPHAD, Vol. 29, 2005, pp. 68-89; Molar volumes’ ’A. Markstrom, Swerea KIMAB, Sweden; Molar volumes’

’P. Villars and L.D. Calvert (1985). Pearson´s handbook of crystallographic data for intermetallic phases. Metals park, Ohio. American Society for Metals; Molar volumes’ -OK-TDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ SWITCH TO MOBILITY DATABASE TO RETRIEVE MOBILITY DATATDB_TCFE7: @@TDB_TCFE7: app mobfe2 Current database: TCS Steels/Fe-Alloys Mobility Database v2.0


VA DEFINEDAPP: def-sys fe cr c FE CR C DEFINEDAPP: rej ph * all BCC_A2 CEMENTITE FCC_A1 FE4N_LP1 HCP_A3 LIQUID:L REJECTEDAPP: res ph fcc cementite FCC_A1 CEMENTITE RESTOREDAPP: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’This parameter has not been assessed’ ’J. Agren: Scripta Met. 20(1986)1507-1510; C diff in fcc C-Fe’ ’B. Jönsson: Z. Metallkunde 85(1994)502-509; C diffusion in fcc Cr-Fe-Ni’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Cr and Fe diffusion fcc Cr-Fe’ ’B. Jönsson: Scand. J. Metall. 23(1994)201-208; Fe and Ni diffusion fcc Fe -Ni’ ’This parameter has been estimated’ -OK-APP:APP: @@APP: @@ ENTER THE DICTRA MONITORAPP: @@APP: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> @@DIC> @@ ENTER GLOBAL CONDITION TDIC> @@DIC> set-cond glob t 0 1183; * n

DIC>DIC> @@------------------------------------------------------------------------DIC> @@ CELL NUMBER ONEDIC> @@------------------------------------------------------------------------DIC>DIC> @@DIC> @@ ENTER REGIONS carb AND ausDIC> @@DIC> enter-region carbDIC> enter-region ausATTACH TO REGION NAMED /CARB/:ATTACHED TO THE RIGHT OF CARB /YES/:DIC> @@DIC> @@ ENTER GEOMTRICAL GRIDS INTO THE REGIONSDIC> @@DIC>DIC> @@DIC> @@ THE SIZE OF THE CEMENTITE PARTICLES WE KNOW SINCE WE ASSUMEDIC> @@ IT HAS BEEN MEASSURED.

DIC> @@DIC> enter-gridREGION NAME : /CARB/: carbWIDTH OF REGION /1/: 0.700000e-6TYPE /LINEAR/: geoNUMBER OF POINTS /50/: 16VALUE OF R IN THE GEOMETRICAL SERIE : 0.80DIC>DIC> @@DIC> @@ THE SIZE OF THE FCC REGION WE MAY CALCULATE FROM A MASSBALANCEDIC> @@ AFTER ESTIMATING THE INITIAL COMPOSITIONS IN THE TWO PHASES.DIC> @@DIC> enter-gridREGION NAME : /AUS/: ausWIDTH OF REGION /1/: 7.1832993E-7TYPE /LINEAR/: douNUMBER OF POINTS /50/: 20VALUE OF R IN THE GEOMETRICAL SERIE FOR LOWER PART OF REGION: 1.25VALUE OF R IN THE GEOMETRICAL SERIE FOR UPPER PART OF REGION: 0.8DIC>DIC> @@DIC> @@ ENTER PHASES INTO REGIONSDIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: actREGION NAME : /CARB/: carbPHASE TYPE /MATRIX/: matrixPHASE NAME: /NONE/: cementiteDIC>DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: actREGION NAME : /AUS/: ausPHASE TYPE /MATRIX/: matrixPHASE NAME: /NONE/: fcc#1DIC>DIC> @@DIC> @@ ENTER INITIAL VALUES FOR THE COMPOSITIONS IN THE PHASESDIC> @@DIC> enter-composition carb cementite w-fPROFILE FOR /CR/: cr lin 0.12423326 0.12423326DIC>DIC> enter-composition aus fcc#1 fe w-fPROFILE FOR /C/: cr lin 4.6615447E-3 4.6615447E-3PROFILE FOR /CR/: c lin 1.5135207E-4 1.5135207E-4DIC>DIC> @@-----------------------------------------------------------------DIC> @@ CELL NUMBER TWODIC> @@-----------------------------------------------------------------DIC> create-new-cellCELL DISTRIBUTION FACTOR /1/: 2 CREATING NEW CELL, NUMBER: 2 CELL 2 SELECTEDDIC-2>DIC-2> @@DIC-2> @@ ENTER REGIONS carb AND ausDIC-2> @@DIC-2> enter-region carbDIC-2> enter-region ausATTACH TO REGION NAMED /CARB/:ATTACHED TO THE RIGHT OF CARB /YES/:DIC-2> @@DIC-2> @@ ENTER GRIDS GEOMTRICAL GRIDS INTO THE REGIONSDIC-2> @@DIC-2> enter-grid carb 0.300000e-6 geo 16 0.80DIC-2> enter-grid aus 3.0785568E-7 dou 20 1.25 0.80DIC-2>DIC-2> @@DIC-2> @@ ENTER PHASES INTO REGIONSDIC-2> @@DIC-2> enter-phase act carb matrix cementiteDIC-2> enter-phase act aus matrix fcc#1DIC-2>DIC-2> @@DIC-2> @@ ENTER INITIAL VALUES FOR THE COMPOSITIONS IN THE PHASES

DIC-2> @@DIC-2> enter-composition carb cementite w-fPROFILE FOR /CR/: cr lin 0.12423326 0.12423326DIC-2>DIC-2> enter-composition aus fcc#1 fe w-fPROFILE FOR /C/: cr lin 4.6615447E-3 4.6615447E-3PROFILE FOR /CR/: c lin 1.5135207E-4 1.5135207E-4DIC-2>DIC-2> @@---------------------------------------------------------------DIC-2> @@ CELL NUMBER THREEDIC-2> @@---------------------------------------------------------------DIC-2> create-new-cellCELL DISTRIBUTION FACTOR /1/: 3 CREATING NEW CELL, NUMBER: 3 CELL 3 SELECTEDDIC-3>DIC-3> @@DIC-3> @@ ENTER REGIONS carb AND ausDIC-3> @@DIC-3> enter-region carbDIC-3> enter-region ausATTACH TO REGION NAMED /CARB/:ATTACHED TO THE RIGHT OF CARB /YES/:DIC-3> @@DIC-3> @@ ENTER GRIDS GEOMTRICAL GRIDS INTO THE REGIONSDIC-3> @@DIC-3> enter-grid carb 0.525500e-6 geo 16 0.80DIC-3> enter-grid aus 5.3926054E-7 dou 20 1.25 0.80DIC-3>DIC-3> @@DIC-3> @@ ENTER PHASES INTO REGIONSDIC-3> @@DIC-3> enter-phase act carb matrix cementiteDIC-3> enter-phase act aus matrix fcc#1DIC-3>DIC-3> @@DIC-3> @@ ENTER INITIAL VALUES FOR THE COMPOSITIONS IN THE PHASESDIC-3> @@DIC-3> enter-composition carb cementite w-fPROFILE FOR /CR/: cr lin 0.12423326 0.12423326DIC-3>DIC-3> enter-composition aus fcc#1 fe w-fPROFILE FOR /C/: cr lin 4.6615447E-3 4.6615447E-3PROFILE FOR /CR/: c lin 1.5135207E-4 1.5135207E-4DIC-3>DIC-3> @@---------------------------------------------------------------DIC-3> @@ GLOBAL CONDITIONSDIC-3> @@---------------------------------------------------------------DIC-3>DIC-3> @@DIC-3> @@ SET SPHERICAL GEOMETRYDIC-3> @@DIC-3> enter-geo 2DIC-3>DIC-3> s-n-lREQUIRED SUM OF SQUARES IN NS01A : /1E-16/:MAX NUMBER OF CALLS TO CALFUN OF NS01A : /300/:STEP USED BY NS01A : /1E-04/:MAX STEP USED BY NS01A : /1E+12/: MAX NUMBER OF EQUIDISTANT POINTS IN A REGION (-1 DISABLES GRIDPOINT REMOVAL)GRIDPOINT REMOVAL NUMBER : /75/:FRACTION OF REGION ASSIGNED TO THE INTERFACE : /.05/:SMALLEST NUMBER USED IN SCALING FLUX EQUATIONS : /1E-16/:DEFAULT DRIVING FORCE FOR INACTIVE PHASES : /.01/: 1E-3DIC-3>DIC-3>DIC-3>DIC-3>DIC-3> @@DIC-3> @@ SET THE SIMULATION TIMEDIC-3> @@DIC-3> set-simulation-timeEND TIME FOR INTEGRATION /.1/: 10000

AUTOMATIC TIMESTEP CONTROL /YES/:MAX TIMESTEP DURING INTEGRATION /1000/:INITIAL TIMESTEP : /1E-07/:SMALLEST ACCEPTABLE TIMESTEP : /1E-07/:DIC-3>DIC-3> @@DIC-3> @@ SAVE THE SETUP ON A NEW STORE FILE AND EXITDIC-3> @@DIC-3> save exc2 YDIC-3>DIC-3>DIC-3> set-inter --OK---DIC-3>DIC-3> CPU time 4 seconds


SYS:SYS:SYS:SYS:SYS:SYS: @@ exc2_run.DCMSYS:SYS: @@SYS: @@ READ THE SETUP FROM FILE AND START THE SIMULATIONSYS: @@SYS:SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exc2 OKDIC> sim yes Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set Trying old scheme 4 GENERATING STARTING VALUES FOR CELL # 1 INTERFACE # 2 DETERMINING INITIAL EQUILIBRIUM VALUES DETERMINED POTENTIALS MUR(CR) -90445.3431211

Trying old scheme 4 GENERATING STARTING VALUES FOR CELL # 2 INTERFACE # 2 DETERMINING INITIAL EQUILIBRIUM VALUES DETERMINED POTENTIALS MUR(CR) -90445.3431211

Trying old scheme 4 GENERATING STARTING VALUES FOR CELL # 3 INTERFACE # 2 DETERMINING INITIAL EQUILIBRIUM VALUES DETERMINED POTENTIALS MUR(CR) -90445.3431211

Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: C = .0406910187346776 CR = .0214382352304608 FE = .978561764900046 TOTAL SIZE OF SYSTEM: 2.90023192349E-17 [m^3] U-FRACTION IN SYSTEM: C = .0406910187346776 CR = .0214382352304608 : : :

:

CPU time used in timestep 28 seconds 1.13770427672321911E-017 TIME = 9945.6566 DT = 1000.0000 SUM OF SQUARES = 0.11377043E-16 CELL # 1 VELOCITY AT INTERFACE # 2 IS -0.70587111E-11 AND -0.70587111E-11 POSITION OF INTERFACE CARB / AUS IS 0.42956404E-06 CELL # 3 VELOCITY AT INTERFACE # 2 IS -0.85458772E-11 AND -0.85458772E-11 POSITION OF INTERFACE CARB / AUS IS 0.25591853E-06 U-FRACTION IN SYSTEM: C = .0407761635428949 CR = .0222619112560315 FE = .977738088874475 TOTAL SIZE OF SYSTEM: 2.90023192349E-17 [m^3]

CPU time used in timestep 28 seconds 1.18413717632843887E-016 TIME = 10000.000 DT = 54.343354 SUM OF SQUARES = 0.11841372E-15 CELL # 1 VELOCITY AT INTERFACE # 2 IS -0.43393993E-11 AND -0.43393993E-11 POSITION OF INTERFACE CARB / AUS IS 0.42932823E-06 CELL # 3 VELOCITY AT INTERFACE # 2 IS -0.46658270E-11 AND -0.46658270E-11 POSITION OF INTERFACE CARB / AUS IS 0.25566497E-06 U-FRACTION IN SYSTEM: C = .0407761851461007 CR = .0222619578917909 FE = .977738042238716 TOTAL SIZE OF SYSTEM: 2.90023192349E-17 [m^3]

MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE DELETING TIME-RECORD FOR TIME 4035.8480 DELETING TIME-RECORD FOR TIME 4603.4794 DELETING TIME-RECORD FOR TIME 4603.4794 DELETING TIME-RECORD FOR TIME 4603.4794 DELETING TIME-RECORD FOR TIME 4603.4794 DELETING TIME-RECORD FOR TIME 4603.4795 DELETING TIME-RECORD FOR TIME 4603.4797 DELETING TIME-RECORD FOR TIME 4603.4800 DELETING TIME-RECORD FOR TIME 4603.4806 DELETING TIME-RECORD FOR TIME 4603.4819 DELETING TIME-RECORD FOR TIME 4603.4845 DELETING TIME-RECORD FOR TIME 4603.4896 DELETING TIME-RECORD FOR TIME 4603.4998 DELETING TIME-RECORD FOR TIME 4603.5203 DELETING TIME-RECORD FOR TIME 4603.5613 DELETING TIME-RECORD FOR TIME 4603.6432 DELETING TIME-RECORD FOR TIME 4603.8070 DELETING TIME-RECORD FOR TIME 4604.1347 DELETING TIME-RECORD FOR TIME 4604.7901 DELETING TIME-RECORD FOR TIME 4606.1008 DELETING TIME-RECORD FOR TIME 4608.7222 DELETING TIME-RECORD FOR TIME 4613.9651 DELETING TIME-RECORD FOR TIME 4624.4509 DELETING TIME-RECORD FOR TIME 4645.4224 DELETING TIME-RECORD FOR TIME 4687.3654 DELETING TIME-RECORD FOR TIME 4771.2515 DELETING TIME-RECORD FOR TIME 4939.0237 DELETING TIME-RECORD FOR TIME 5274.5680 DELETING TIME-RECORD FOR TIME 5945.6566 DELETING TIME-RECORD FOR TIME 6945.6566 DELETING TIME-RECORD FOR TIME 7945.6566 DELETING TIME-RECORD FOR TIME 8945.6566

KEEPING TIME-RECORD FOR TIME 9945.6566 AND FOR TIME 10000.000 WORKSPACE RECLAIMEDDIC>DIC>DIC>DIC>DIC>DIC> set-inter --OK---DIC>DIC> CPU time 3274 seconds


SYS:

SYS:SYS:SYS:SYS: @@ exc2_plot.DCMSYS:SYS: @@SYS: @@ FILE FOR GENERATING GRAPHICAL OUTPUT FOR EXAMPLE c2SYS: @@SYS:SYS: @@SYS: @@ GO TO THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exc2 OKDIC>DIC> @@DIC> @@ GO TO THE POST PROCESSORDIC> @@DIC> post


POST-1:POST-1: @@POST-1: @@ LET US PLOT CHROMIUM CONCENTRATION PROFILES IN THE SAME WAY AS IN exb2POST-1: @@ BUT NOW FOR EACH PARTICLE. LET’S LOOK AT THE PROFILES AFTER 1000S.POST-1: @@POST-1:POST-1: @@POST-1: @@ FIRST CELLPOST-1: @@POST-1: enter-symbFunction or table /FUNCTION/: funcNAME: rdistFUNCTION: gd-poi(carb,u);POST-1:POST-1: s-d-a x rdistPOST-1:POST-1: s-d-a y uf(cr)POST-1:POST-1: s-i-vVARIABLE /TIME/: distDISTANCE : /GLOBAL/: gloPOST-1:POST-1: s-p-c time 1000POST-1:POST-1: @@POST-1: @@ SET TITLE ON DIAGRAMPOST-1: @@POST-1: set-title Figure C2.1POST-1: plo SCREEN

POST-1:POST-1:POST-1:POST-1: @?<_hit_return_to_continue_>POST-1:POST-1: @@POST-1: @@ SELECT CELL 2

POST-1: @@POST-1: select-cellNumber /NEXT/: 2 CELL 2 SELECTEDPOST-2:POST-2: enter-symbFunction or table /FUNCTION/: funcNAME: rdist2FUNCTION: gd-poi(carb,u);POST-2:POST-2: s-d-a x rdist2POST-2:POST-2: set-title Figure C2.2POST-2: plo SCREEN

POST-2:POST-2:POST-2:POST-2: @?<_hit_return_to_continue_>POST-2:POST-2: @@POST-2: @@ SELECT CELL 3POST-2: @@POST-2: select-cell 3 CELL 3 SELECTEDPOST-3:POST-3: enter-symbFunction or table /FUNCTION/: funcNAME: rdist3FUNCTION: gd-poi(carb,u);POST-3:POST-3: s-d-a x rdist3POST-3:POST-3: set-title Figure C2.3POST-3: plo SCREEN

POST-3:POST-3:POST-3:POST-3:POST-3: @?<_hit_return_to_continue_>POST-3:POST-3:POST-3: @@POST-3: @@ LET US ALSO PLOT HOW THE DIAMETER OF THE CEMENTITE PARTICLE VARIESPOST-3: @@ WITH TIME IN THE THREE CELLSPOST-3: @@POST-3:POST-3: @@POST-3: @@ SELECT FIRST CELLPOST-3: @@POST-3: sel-cell 1 CELL 1 SELECTEDPOST-1:POST-1: s-d-a x time INFO: Time is set as independent variablePOST-1: s-s-s x n .01 10000POST-1: set-axis-type x logPOST-1:POST-1: enter func diam1=2*poi(carb,u);POST-1: s-d-a y diam1POST-1: s-s-s y n 0 1.5e-6POST-1:POST-1: s-p-c interf carb uppPOST-1:POST-1: app nPOST-1: set-title Figure C2.4POST-1: plo SCREEN

POST-1:POST-1:POST-1:POST-1:POST-1: @?<_hit_return_to_continue_>

POST-1:POST-1:POST-1: @@POST-1: @@ SELECT CELL 2POST-1: @@POST-1: sel-cell 2 CELL 2 SELECTEDPOST-2:POST-2: enter func diam2=2*poi(carb,u);POST-2: s-d-a y diam2POST-2: s-s-s y n 0 1.5e-6POST-2:POST-2: s-p-c interf carb uppPOST-2:POST-2: set-title Figure C2.5POST-2: plo SCREEN

POST-2:POST-2:POST-2:POST-2:POST-2: @?<_hit_return_to_continue_>POST-2:POST-2: @@POST-2: @@ SELECT CELL 3POST-2: @@POST-2: sel-cell 3 CELL 3 SELECTEDPOST-3:POST-3: enter func diam3=2*poi(carb,u);POST-3: s-d-a y diam3POST-3: s-s-s y n 0 1.5e-6POST-3:POST-3: s-p-c interf carb uppPOST-3:POST-3: set-title Figure C2.6POST-3:POST-3: plo SCREEN

POST-3:POST-3:POST-3:POST-3:POST-3: @?<_hit_return_to_continue_>POST-3:POST-3: @@POST-3: @@ LET US NOW PLOT THE VOLUME FRACTION OF CEMENTITE IN THE THREEPOST-3: @@ CELLS.POST-3: @@POST-3: s-d-a x time INFO: Time is set as independent variablePOST-3: s-s-s x n .01 10000POST-3: set-axis-type x logPOST-3:POST-3: @@POST-3: @@ CELL 1POST-3: @@POST-3: s-d-a y ivv(1,cem)POST-3: s-s-s y n 0 0.14POST-3:POST-3: s-p-c integralPOST-3:POST-3: set-title Figure C2.7POST-3: plo SCREEN

POST-3:POST-3:POST-3:POST-3:POST-3: @?<_hit_return_to_continue_>POST-3:POST-3: @@POST-3: @@ CELL 2POST-3: @@

POST-3: s-d-a y ivv(2,cem)POST-3:POST-3: set-title Figure C2.8POST-3: plo SCREEN

POST-3:POST-3:POST-3:POST-3:POST-3: @?<_hit_return_to_continue_>POST-3:POST-3: @@POST-3: @@ CELL 3POST-3: @@POST-3: s-d-a y ivv(3,cem)POST-3:POST-3: set-title Figure C2.9POST-3: plo SCREEN

POST-3:POST-3:POST-3:POST-3:POST-3: @?<_hit_return_to_continue_>POST-3:POST-3: @@POST-3: @@ FINALLY, LET US ALSO PLOT HOW THE TOTAL VOLUME FRACTION OFPOST-3: @@ CEMENTITE VARIES WITH TIME.POST-3: @@POST-3: s-d-a y ivv(cem)POST-3:POST-3: set-title Figure C2.10POST-3: plo SCREEN

POST-3:POST-3:POST-3:POST-3:POST-3: @?<_hit_return_to_continue_>POST-3:POST-3: set-inter --OK---POST-3: CPU time 4 seconds


0

0.05

0.10

0.15

0.20

0.25

0.30

0.35

UF

(CR

)

-6 -4 -2 0 2 4 6 8 1010-7

FUNCTION RDIST

DICTRA (2014-06-04:15.23.12) :Figure C2.1TIME = 1000

CELL #1


0

0.05

0.10

0.15

0.20

0.25

0.30

0.35

UF

(CR

)

-2 -1 0 1 2 3 4 510-7

FUNCTION RDIST2


CELL #2


0

0.05

0.10

0.15

0.20

0.25

0.30

0.35

UF

(CR

)

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DICTRA (2014-06-04:15.23.12) :Figure C2.4UPPER INTERFACE OF REGION "CARB#1"

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DICTRA (2014-06-04:15.23.13) :Figure C2.7

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DICTRA (2014-06-04:15.23.14) :Figure C2.8

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DICTRA (2014-06-04:15.23.14) :Figure C2.9

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DICTRA (2014-06-04:15.23.15) :Figure C2.10

CELL #3

Diffusion in dispersed systems

Example d1a

Carburization of a Ni-25% Cr alloy

3E-3

T = 1123 K

●● ● ●● ●●

a = 1c

FCC


SYS:SYS:SYS:SYS:SYS:SYS: @@ exd1_setup.DCMSYS:SYS: @@-----------------------------------------------------------------------SYS: @@ SETUP FILE FOR CARBURIZATION OF AN NI-25CR ALLOY.SYS: @@SYS: @@ IN THIS CASE THE M3C2 AND M7C3 CARBIDES ARE ENTERD ASSYS: @@ SPHEROID PHASES IN A FCC MATRIX.SYS: @@SYS: @@ THIS CASE IS FROM A. ENGSTRÖM, L. HÖGLUND AND J. ÅGREN:SYS: @@ METALL. TRANS. A 25A(1994)1127-1134SYS: @@SYS: @@ THIS SIMULATION CAN BE RUN WITH EITHER THE "DISPERSED SYSTEM MODEL"SYS: @@ OR THE "HOMOGENIZATION MODEL"SYS: @@ IN THIS EXAMPLE THE "DISPERSED SYSTEM MODEL" IS USED, WHICH REQUIRESYS: @@ THAT THE DEFAULT HOMOGENIZATION MODEL IS DISABLED.SYS: @@ WITH THE DISPERSED SYSTEM MODEL THE COMMANDSYS: @@ ENTER_LABYRINTH_FUNCTION IS USED TO TAKE INTO ACCOUNT THESYS: @@ IMPEDING EFFECT OF DISPERSED PHASES ON LONG-RANGE DIFFUSION.SYS: @@ FOR THE HOMOGENIZATION MODEL THE COMMANDSYS: @@ ENTER_HOMOGENIZATION_FUNCTION SHOULD BE USED.SYS: @@-----------------------------------------------------------------------SYS:SYS: @@SYS: @@ RETRIEVE DATA FROM DATABASESYS: @@SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ USE SSOL DATABASE FOR THERMODYNAMIC DATATDB_TCFE7: @@TDB_TCFE7: sw ssol2 Current database: SGTE Alloy Solutions Database v2.1

VA DEFINED B2_BCC L12_FCC AL5FE4: REJECTED GAS:G AQUEOUS:A WATER:A REJECTEDTDB_SSOL2: def-sys ni cr c NI CR C DEFINEDTDB_SSOL2: rej ph * all LIQUID:L FCC_A1 BCC_A2 HCP_A3 DIAMOND_A4 CHI_A12 CBCC_A12 CUB_A13 SIGMA GRAPHITE CEMENTITE KSI_CARBIDE M23C6 M7C3 M3C2 FE4N AL3NI2 ALNI_B2 CR3SI CRSI2 REJECTEDTDB_SSOL2: res ph fcc,m7c3,m3c2,grap FCC_A1 M7C3 M3C2 GRAPHITE RESTOREDTDB_SSOL2: get REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’Byeong-Joo Lee, unpublished revision (1991); C-Cr-Fe-Ni’ ’Alan Dinsdale, SGTE Data for Pure Elements, NPL Report DMA(A)195 September 1989’ ’Alan Dinsdale, SGTE Data for Pure Elements, Calphad Vol 15(1991) p 317-425, also in NPL Report DMA(A)195 Rev. August 1990’ ’A. Gabriel, C. Chatillon, I. Ansara, to be published in High Temp. Sci. (parameters listed in Calphad Vol 11 (1987) pp 203-218); C-NI’ ’A. Dinsdale, T. Chart, MTDS NPL, Unpublished work (1986); CR-NI’ ’NPL, unpublished work (1989); C-Cr-Ni’ -OK-TDB_SSOL2:TDB_SSOL2: @@TDB_SSOL2: @@ SWITCH TO MOBILITY DATABASE TO RETRIEVE MOBILITY DATATDB_SSOL2: @@TDB_SSOL2: app mob2 Current database: TCS Alloys Mobility Database v2.4

VA DEFINED GAS:G REJECTEDAPP: def-sys ni c cr NI C CR DEFINEDAPP: rej ph * all BCC_A2 CEMENTITE DIAMOND_A4 FCC_A1 FE4N GRAPHITE HCP_A3 KSI_CARBIDE LIQUID:L M23C6 M3C2 M7C3 SIGMA REJECTEDAPP: res ph fcc,m7c3,m3c2,grap FCC_A1 M7C3 M3C2 GRAPHITE RESTOREDAPP: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’This parameter has not been assessed’ ’B. Jönsson: Z. Metallkunde 85(1994)502-509; C diffusion in fcc Cr-Fe-Ni’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Cr and Fe diffusion fcc Cr-Fe’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Cr and Ni diffusion fcc Cr-Ni’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Ni self-diffusion’ -OK-APP:APP: @@APP: @@ ENTER THE DICTRA MONITORAPP: @@APP: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINED *** ENTERING GRAPHITE AS A DIFFUSION NONE PHASE *** ENTERING M3C2 AS A DIFFUSION NONE PHASE *** ENTERING M7C3 AS A DIFFUSION NONE PHASEDIC>DIC> @@DIC> @@ ENTER GLOBAL CONDITION TDIC> @@DIC> set-cond glob T 0 1123; * N

DIC>DIC> @@

DIC> @@ SET REFERENCE STATE FOR CARBONDIC> @@DIC> set-reference-stateComponent: CReference state: grapTemperature /*/: *Pressure /100000/: 101325DIC>DIC> @@DIC> @@ ENTER REGION ausDIC> @@DIC> enter-region ausDIC>DIC> @@DIC> @@ ENTER GEOMETRICAL GRID INTO THE REGIONDIC> @@DIC> enter-grid aus 3e-3 geo 100 1.02DIC>DIC> @@DIC> @@ ENTER MATRIX PHASE IN THE REGIONDIC> @@DIC> enter-phase act aus matrix fcc_a1#1DIC>DIC> @@DIC> @@ ENTER THE START COMPOSITION FOR THE MATRIX PHASEDIC> @@DIC> enter-compositionREGION NAME : /AUS/: ausPHASE NAME: /FCC_A1#1/: fcc#1DEPENDENT COMPONENT ? /NI/: niCOMPOSITION TYPE /MOLE_FRACTION/: w-pPROFILE FOR /C/: crTYPE /LINEAR/: lin 25 25PROFILE FOR /CR/: cTYPE /LINEAR/: lin 1e-4 1e-4DIC>DIC> @@DIC> @@ ENTER SPHEROIDAL PHASES IN THE REGIONDIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: actREGION NAME : /AUS/: ausPHASE TYPE /MATRIX/: sphPHASE NAME: /NONE/: m7c3DIC>DIC> @@DIC> @@ ENTER STOICHOMETRIC SPHEROIDAL PHASE IN THE REGIONDIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: actREGION NAME : /AUS/: ausPHASE TYPE /MATRIX/: sphPHASE NAME: /NONE/: m3c2DIC>DIC>DIC> @@DIC> @@ ENTER START COMPOSITION FOR SPHEROIDAL PHASESDIC> @@DIC> enter-compositionREGION NAME : /AUS/: ausPHASE NAME: /FCC_A1#1/: m7c3USE EQUILIBRIUM VALUE /Y/: YDIC> enter-compositionREGION NAME : /AUS/: ausPHASE NAME: /FCC_A1#1/: m3c2USE EQUILIBRIUM VALUE /Y/: YDIC>DIC> @@DIC> @@ SET BOUNDARY CONDITIONDIC> @@DIC> set-cond

GLOBAL OR BOUNDARY CONDITION /GLOBAL/: boundaryBOUNDARY /LOWER/: lower

CONDITION TYPE /CLOSED_SYSTEM/: mixedDependent substitutional element:NIDependent interstitial element:VATYPE OF CONDITION FOR COMPONENT C /ZERO_FLUX/: activityLOW TIME LIMIT /0/: 0ACR(C)(TIME)= 1;HIGH TIME LIMIT /*/: *ANY MORE RANGES /N/: NTYPE OF CONDITION FOR COMPONENT CR /ZERO_FLUX/: zero-fluxDIC>DIC> @@DIC> @@ ENTER LABYRINTH FACTORDIC> @@DIC> enter-labREGION NAME : ausf(T,P,VOLFR,X)= volfr**2;DIC>DIC> @@DIC> @@ SET THE SIMULATION TIME. REMEMBER WE MUST BE CAREFUL WITH THEDIC> @@ TIMESTEP WHEN WE HAVE SPHEROIDAL PHASES PRESENT. IN THIS CASEDIC> @@ WE DON’T ALLOW THE TIMESTEP TO BE LARGER THAN 1800s.DIC> @@DIC> set-simulation-timeEND TIME FOR INTEGRATION /.1/: 3600000AUTOMATIC TIMESTEP CONTROL /YES/: YESMAX TIMESTEP DURING INTEGRATION /360000/: 1800INITIAL TIMESTEP : /1E-07/:SMALLEST ACCEPTABLE TIMESTEP : /1E-07/:DIC>DIC>DIC> @@DIC> @@ IN ORDER SO SAVE SOME SPACE ON THE DISK WE ONLY STORE THE RESULTDIC> @@ SELECTIVELY, ELSE THE STORE-RESULT-FILE FROM THIS EXAMPLE WOULD BEDIC> @@ VERY LARGE.DIC> @@DIC> set-simulation-conditionNS01A PRINT CONTROL : /0/:FLUX CORRECTION FACTOR : /1/:NUMBER OF DELTA TIMESTEPS IN CALLING MULDIF: /2/:CHECK INTERFACE POSITION /NO/:VARY POTENTIALS OR ACTIVITIES : /ACTIVITIES/:ALLOW AUTOMATIC SWITCHING OF VARYING ELEMENT : /YES/:SAVE WORKSPACE ON FILE (YES,NO,0-999) /YES/: 99DEGREE OF IMPLICITY WHEN INTEGRATING PDEs (0 -> 0.5 -> 1): /.5/:MAX TIMESTEP CHANGE PER TIMESTEP : /2/:USE FORCED STARTING VALUES IN EQUILIBRIUM CALCULATION /NO/:ALWAYS CALCULATE STIFFNES MATRIX IN MULDIF /YES/:CALCULATE RESIDUAL FOR DEPENDENT COMPONENT /NO/:DIC>DIC> @@ AS OF DICTRA VERSION 27 IT IS BY DEFAULT THE "HOMOGENIZATION MODEL"DIC> @@ THAT IS USED WHEN MULTIPLE PHASES ARE ENTERED IN A SINGLE REGIONDIC> @@ DISABLE THE HOMOGENIZATION MODEL:DIC> ho n HOMOGENIZATION DISABLEDDIC>DIC>DIC> @@DIC> @@ SAVE THE SETUP ON A NEW STORE FILE AND EXITDIC> @@DIC> save exd1 yDIC>DIC> set-inter --OK---DIC>DIC> CPU time 2 seconds


SYS:SYS:SYS:SYS:SYS:SYS: @@ exd1_run.DCMSYS:SYS: @@SYS: @@ READ THE SETUP FILE AND START THE SIMULATIONSYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exd1 OKDIC> sim Automatic start values will be set Old start values kept Automatic start values will be set Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: C = 4.73399698964897E-06 CR = .273386070506604 NI = .726613929493396 TOTAL SIZE OF SYSTEM: .003 [m] WARNING:M7C3 HAS NO VOLUME FRACTION, CREATING ONE WARNING:M3C2 HAS NO VOLUME FRACTION, CREATING ONE U-FRACTION IN SYSTEM: C = 4.73399698964897E-06 CR = .273386070506604 NI = .726613929493396 TOTAL SIZE OF SYSTEM: .003 [m]

TIME = 0.10000000E-06 DT = 0.10000000E-06 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = 7.37829214000649E-05 CR = .273386070506603 NI = .726613929493397 TOTAL SIZE OF SYSTEM: .003 [m]


TIME = 0.10010000E-03 DT = 0.10000000E-03 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = 1.07765262836723E-04 CR = .273386070506579 NI = .726613929493421 TOTAL SIZE OF SYSTEM: .003 [m]


TIME = 0.40010010 DT = 0.40000000 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = 1.29864122987336E-04 CR = .273386070501182 NI = .726613929498818 TOTAL SIZE OF SYSTEM: .003 [m]






: : :

:

TIME = 3592981.5 DT = 1800.0000 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = .0289422973558733 CR = .273385956461945 NI = .726614043538056 TOTAL SIZE OF SYSTEM: .003 [m]












SYS:

SYS:SYS:SYS:SYS: @@ exd1_plot.DCMSYS:SYS: @@SYS: @@ FOR GENERATING GRAPHICAL OUTPUT FOR EXAMPLESYS: @@SYS:SYS: @@SYS: @@ GO TO THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exd1 OKDIC>DIC> @@DIC> @@ GO TO THE POST PROCESSORDIC> @@DIC> post


POST-1:POST-1: @@POST-1: @@ LET US PLOT THE TOTAL CARBON CONCENTRATION PROFILE.POST-1: @@POST-1: s-d-a y w-p cPOST-1: s-d-a x distance global INFO: Distance is set as independent variablePOST-1: s-s-s x n 0 2e-3POST-1: s-p-c time 3600000POST-1:POST-1: app y exd1.expPROLOGUE NUMBER: /0/: 1DATASET NUMBER(s): /-1/: 1POST-1:POST-1: @@POST-1: @@ SET TITLE ON DIAGRAMPOST-1: @@POST-1: set-tit d1.1POST-1:POST-1: plot SCREEN

POST-1:POST-1:POST-1:POST-1: @?<_hit_return_to_continue_>POST-1:POST-1: @@POST-1: @@ LET US NOW PLOT THE AMOUNT OF CARBIDES FORMED.POST-1: @@POST-1: s-d-a y npm(*)POST-1: s-s-s y n 0 0.4POST-1: app nPOST-1:POST-1: set-tit d1.2POST-1: plot SCREEN

POST-1:

POST-1:POST-1:POST-1: @?<_hit_return_to_continue_>POST-1:POST-1: set-inter --OK---POST-1: CPU time 1 seconds


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Bongartz et al.

DICTRA (2014-06-04:16.14.18) :d1.1TIME = 3600000

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DICTRA (2014-06-04:16.14.18) :d1.2TIME = 3600000

CELL #1

Example d1b

Carburization of a Ni-25% Cr alloy

using homogenization model

3E-3

T = 1123 K

●● ● ●● ●●

a = 1c

FCC


SYS:SYS:SYS:SYS:SYS:SYS: @@ exd1b_setup.DCMSYS:SYS: @@-----------------------------------------------------------------------SYS: @@ SETUP FILE FOR CARBURIZATION OF AN NI-25CR ALLOY.SYS: @@SYS: @@ IN THIS CASE THE M3C2 AND M7C3 CARBIDES ARE ENTERD ASSYS: @@ SPHEROID PHASES IN A FCC MATRIX.SYS: @@SYS: @@ THIS CASE IS FROM A. ENGSTRÖM, L. HÖGLUND AND J. ÅGREN:SYS: @@ METALL. TRANS. A 25A(1994)1127-1134SYS: @@SYS: @@ THIS EXAMPLE CAN BE RUN WITH EITHER THE "DISPERSED SYSTEM MODEL"SYS: @@ OR THE "HOMOGENIZATION MODEL".SYS: @@ HERE THE DEFAULT HOMOGENIZATION MODEL IS USED AND THENSYS: @@ ENTER_HOMOGENIZATION_FUNCTION SHOULD BE USED INSTEAD OFSYS: @@ ENTER_LABYRINTH_FUNCTION.SYS: @@-----------------------------------------------------------------------SYS:SYS: @@SYS: @@ RETRIEVE DATA FROM DATABASESYS: @@SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ USE SSOL DATABASE FOR THERMODYNAMIC DATATDB_TCFE7: @@TDB_TCFE7: sw ssol2 Current database: SGTE Alloy Solutions Database v2.1

VA DEFINED B2_BCC L12_FCC AL5FE4: REJECTED GAS:G AQUEOUS:A WATER:A REJECTEDTDB_SSOL2: def-sys ni cr c NI CR C DEFINEDTDB_SSOL2: rej ph * all LIQUID:L FCC_A1 BCC_A2 HCP_A3 DIAMOND_A4 CHI_A12 CBCC_A12 CUB_A13 SIGMA GRAPHITE CEMENTITE KSI_CARBIDE M23C6 M7C3 M3C2 FE4N AL3NI2 ALNI_B2 CR3SI CRSI2 REJECTEDTDB_SSOL2: res ph fcc,m7c3,m3c2,grap FCC_A1 M7C3 M3C2 GRAPHITE RESTOREDTDB_SSOL2: get REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’Byeong-Joo Lee, unpublished revision (1991); C-Cr-Fe-Ni’ ’Alan Dinsdale, SGTE Data for Pure Elements, NPL Report DMA(A)195

September 1989’ ’Alan Dinsdale, SGTE Data for Pure Elements, Calphad Vol 15(1991) p 317-425, also in NPL Report DMA(A)195 Rev. August 1990’ ’A. Gabriel, C. Chatillon, I. Ansara, to be published in High Temp. Sci. (parameters listed in Calphad Vol 11 (1987) pp 203-218); C-NI’ ’A. Dinsdale, T. Chart, MTDS NPL, Unpublished work (1986); CR-NI’ ’NPL, unpublished work (1989); C-Cr-Ni’ -OK-TDB_SSOL2:TDB_SSOL2: @@TDB_SSOL2: @@ SWITCH TO MOBILITY DATABASE TO RETRIEVE MOBILITY DATATDB_SSOL2: @@TDB_SSOL2: app mob2 Current database: TCS Alloys Mobility Database v2.4

VA DEFINED GAS:G REJECTEDAPP: def-sys ni c cr NI C CR DEFINEDAPP: rej ph * all BCC_A2 CEMENTITE DIAMOND_A4 FCC_A1 FE4N GRAPHITE HCP_A3 KSI_CARBIDE LIQUID:L M23C6 M3C2 M7C3 SIGMA REJECTEDAPP: res ph fcc,m7c3,m3c2,grap FCC_A1 M7C3 M3C2 GRAPHITE RESTOREDAPP: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’This parameter has not been assessed’ ’B. Jönsson: Z. Metallkunde 85(1994)502-509; C diffusion in fcc Cr-Fe-Ni’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Cr and Fe diffusion fcc Cr-Fe’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Cr and Ni diffusion fcc Cr-Ni’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Ni self-diffusion’ -OK-APP:APP: @@APP: @@ ENTER THE DICTRA MONITORAPP: @@APP: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINED *** ENTERING GRAPHITE AS A DIFFUSION NONE PHASE *** ENTERING M3C2 AS A DIFFUSION NONE PHASE *** ENTERING M7C3 AS A DIFFUSION NONE PHASEDIC>DIC> @@DIC> @@ ENTER GLOBAL CONDITION TDIC> @@DIC> set-cond glob T 0 1123; * N

DIC>DIC> @@DIC> @@ SET REFERENCE STATE FOR CARBONDIC> @@DIC> set-reference-stateComponent: C

Reference state: grapTemperature /*/: *Pressure /100000/: 101325DIC>DIC> @@DIC> @@ ENTER REGION ausDIC> @@DIC> enter-region ausDIC>DIC> @@DIC> @@ ENTER GEOMETRICAL GRID INTO THE REGIONDIC> @@DIC> enter-grid aus 3e-3 geo 100 1.02DIC>DIC> @@DIC> @@ ENTER MATRIX PHASE IN THE REGIONDIC> @@DIC> enter-phase act aus matrix fcc_a1#1DIC>DIC> @@DIC> @@ ENTER THE START COMPOSITION FOR THE MATRIX PHASEDIC> @@DIC> enter-compositionREGION NAME : /AUS/: ausPHASE NAME: /FCC_A1#1/: fcc#1DEPENDENT COMPONENT ? /NI/: niCOMPOSITION TYPE /MOLE_FRACTION/: w-pPROFILE FOR /C/: crTYPE /LINEAR/: lin 25 25PROFILE FOR /CR/: cTYPE /LINEAR/: lin 1e-4 1e-4DIC>DIC> @@DIC> @@ ENTER SPHEROIDAL PHASES IN THE REGIONDIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: actREGION NAME : /AUS/: ausPHASE TYPE /MATRIX/: sphPHASE NAME: /NONE/: m7c3DIC>DIC> @@DIC> @@ ENTER STOICHOMETRIC SPHEROIDAL PHASE IN THE REGIONDIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: actREGION NAME : /AUS/: ausPHASE TYPE /MATRIX/: sphPHASE NAME: /NONE/: m3c2DIC>DIC>DIC> @@DIC> @@ ENTER START COMPOSITION FOR SPHEROIDAL PHASESDIC> @@DIC> enter-compositionREGION NAME : /AUS/: ausPHASE NAME: /FCC_A1#1/: m7c3USE EQUILIBRIUM VALUE /Y/: YDIC> enter-compositionREGION NAME : /AUS/: ausPHASE NAME: /FCC_A1#1/: m3c2USE EQUILIBRIUM VALUE /Y/: YDIC>DIC> @@DIC> @@ SET BOUNDARY CONDITIONDIC> @@DIC> set-cond

GLOBAL OR BOUNDARY CONDITION /GLOBAL/: boundaryBOUNDARY /LOWER/: lowerCONDITION TYPE /CLOSED_SYSTEM/: mixedDependent substitutional element:NIDependent interstitial element:VATYPE OF CONDITION FOR COMPONENT C /ZERO_FLUX/: activity

LOW TIME LIMIT /0/: 0ACR(C)(TIME)= 1;HIGH TIME LIMIT /*/: *ANY MORE RANGES /N/: NTYPE OF CONDITION FOR COMPONENT CR /ZERO_FLUX/: zero-fluxDIC>DIC> @@DIC> @@ SELECT A HOMOGENIZATION FUNCTIONDIC> @@DIC> enter-homo INFO: ENABLING HOMOGENIZATION MODELENTER HOMOGENIZATION FUNCTION # /5/: 8 SELECTED FUNCTION IS LABYRINTH FACTOR f**2 WITH PRESCRIBED MATRIX PHASEPHASE NAME:: fcc#1DIC>DIC> @@DIC> @@ SET THE SIMULATION TIME. REMEMBER WE MUST BE CAREFUL WITH THEDIC> @@ TIMESTEP WHEN WE HAVE SPHEROIDAL PHASES PRESENT. IN THIS CASEDIC> @@ WE DON’T ALLOW THE TIMESTEP TO BE LARGER THAN 1800s.DIC> @@DIC> set-simulation-timeEND TIME FOR INTEGRATION /.1/: 3600000AUTOMATIC TIMESTEP CONTROL /YES/: YESMAX TIMESTEP DURING INTEGRATION /360000/:INITIAL TIMESTEP : /1E-07/:SMALLEST ACCEPTABLE TIMESTEP : /1E-07/:DIC>DIC>DIC> @@DIC> @@ IN ORDER SO SAVE SOME SPACE ON THE DISK WE ONLY STORE THE RESULTDIC> @@ SELECTIVELY, ELSE THE STORE-RESULT-FILE FROM THIS EXAMPLE WOULD BEDIC> @@ VERY LARGE.DIC> @@DIC> set-simulation-conditionNS01A PRINT CONTROL : /0/:FLUX CORRECTION FACTOR : /1/:NUMBER OF DELTA TIMESTEPS IN CALLING MULDIF: /2/:CHECK INTERFACE POSITION /NO/:VARY POTENTIALS OR ACTIVITIES : /ACTIVITIES/:ALLOW AUTOMATIC SWITCHING OF VARYING ELEMENT : /YES/:SAVE WORKSPACE ON FILE (YES,NO,0-999) /YES/: 99DEGREE OF IMPLICITY WHEN INTEGRATING PDEs (0 -> 0.5 -> 1): /.5/:MAX TIMESTEP CHANGE PER TIMESTEP : /2/:USE FORCED STARTING VALUES IN EQUILIBRIUM CALCULATION /NO/:ALWAYS CALCULATE STIFFNES MATRIX IN MULDIF /YES/:CALCULATE RESIDUAL FOR DEPENDENT COMPONENT /NO/:DIC>DIC> @@DIC> @@ SAVE THE SETUP ON A NEW STORE FILE AND EXITDIC> @@DIC> save exd1 yDIC>DIC> set-inter --OK---DIC>DIC> CPU time 2 seconds


SYS:SYS:SYS:SYS:SYS:SYS: @@ exd1_run.DCMSYS:SYS: @@SYS: @@ READ THE SETUP FILE AND START THE SIMULATIONSYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exd1 OKDIC> sim STARTING SIMULATION USING HOMOGENIZATION MODEL ---------------------------------------------- INFO: PHASE WITH LIMITED SOLUBILITY OF ELEMENT(S) EXIST A FALLBACK PHASE ZZDICTRA_GHOST WILL BE DEFINED ALONG WITH THE FOLLOWING PARAMETERS: G(ZZDICTRA_GHOST,C;0)-H298(GRAPHITE,C;0) G(ZZDICTRA_GHOST,CR;0)-H298(BCC_A2,CR;0) G(ZZDICTRA_GHOST,NI;0)-H298(FCC_A1,NI;0) L(ZZDICTRA_GHOST,C,CR;0) L(ZZDICTRA_GHOST,C,NI;0) L(ZZDICTRA_GHOST,CR,NI;0) Saving results ------------------------------------------------ WARNING:M7C3 HAS NO VOLUME FRACTION, CREATING ONE WARNING:M3C2 HAS NO VOLUME FRACTION, CREATING ONE Starting time-step t0= 0.0000000000000000 dt= 9.99999999999999955E-008 Stage 1 Stage 2 Stage 3 Moles of elements / mole fractions in system: C 1.42019916585890764E-008 / 4.73397480890610842E-006 CR 8.20158211519811625E-004 / 0.27338477630383290 NI 2.17984178848018876E-003 / 0.72661048972135811

Time-step converged t0= 0.0000000000000000 dt= 9.99999999999999955E-008 ------------------------------------------------ Saving results ------------------------------------------------ Starting time-step t0= 9.99999999999999955E-008 dt= 1.99999999999999991E-007 Stage 1 Stage 2 Stage 3 Moles of elements / mole fractions in system: C 1.42019930378734204E-008 / 4.73397526866320433E-006 CR 8.20158211519811625E-004 / 0.27338477630370728 NI 2.17984178848018876E-003 / 0.72661048972102416

Time-step converged t0= 9.99999999999999955E-008 dt= 1.99999999999999991E-007 ------------------------------------------------ Starting time-step t0= 2.99999999999999986E-007 dt= 3.99999999999999982E-007 Stage 1 Evaluating Jacobian Iteration # 1 sum residual **2: 8.59292558881652219E-004 Stage 2 Stage 3 Moles of elements / mole fractions in system: C 1.42019957964421331E-008 / 4.73397618817740208E-006 CR 8.20158211519811625E-004 / 0.27338477630345587 NI 2.17984178848018876E-003 / 0.72661048972035591

: : :

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KEEPING TIME-RECORD FOR TIME 3563353.4 AND FOR TIME 3600000.0 WORKSPACE RECLAIMED ------------------------------------------------ DEALLOCATING ------------------------------------------------DIC>DIC> set-inter --OK---DIC>DIC> CPU time 7590 seconds


SYS:

SYS:SYS:SYS:SYS: @@ exd1_plot.DCMSYS:SYS: @@SYS: @@ FOR GENERATING GRAPHICAL OUTPUT FOR EXAMPLESYS: @@SYS:SYS: @@SYS: @@ GO TO THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exd1 OKDIC>DIC> @@DIC> @@ GO TO THE POST PROCESSORDIC> @@DIC> post


POST-1:POST-1: @@POST-1: @@ LET US PLOT THE TOTAL CARBON CONCENTRATION PROFILE.POST-1: @@POST-1: s-d-a y w-p cPOST-1: s-d-a x distance global INFO: Distance is set as independent variablePOST-1: s-s-s x n 0 2e-3POST-1: s-p-c time 3600000POST-1:POST-1: app y exd1.expPROLOGUE NUMBER: /0/: 1DATASET NUMBER(s): /-1/: 1POST-1:POST-1: @@POST-1: @@ SET TITLE ON DIAGRAMPOST-1: @@POST-1: set-tit d1.1POST-1:POST-1: plot SCREEN

POST-1:POST-1:POST-1:POST-1: @?<_hit_return_to_continue_>POST-1:POST-1: @@POST-1: @@ LET US NOW PLOT THE AMOUNT OF CARBIDES FORMED.POST-1: @@POST-1: s-d-a y npm(*)POST-1: s-s-s y n 0 0.4POST-1: app nPOST-1:POST-1: set-tit d1.2POST-1: plot SCREEN

POST-1:

POST-1:POST-1:POST-1: @?<_hit_return_to_continue_>POST-1:POST-1: set-inter --OK---POST-1: CPU time 1 seconds


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Example d2a

diffusion couple of Fe-Ni-Cr alloys


4E-3

T = 1473 K

FCC FCC+BCC

●● ●●● ●●

10.0% Ni

16.2% Cr

29.4% Ni

40.0% Cr


SYS:SYS:SYS:SYS:SYS:SYS: @@ exd2_setup.DCMSYS:SYS: @@------------------------------------------------------------SYS: @@ SETUP FILE FOR CALCULATING THE INTERDIFFUSION IN A DIFFUSIONSYS: @@ COUPLE BETWEEN A TWO-PHASE (FCC+BCC) AND A SINGLE-PHASE (FCC)SYS: @@ FE-NI-CR ALLOY.SYS: @@SYS: @@ THIS CASE IS FROM A. ENGSTRÖM: Scand. J. Met., Vol. 24,SYS: @@ 1995, pp.12-20.SYS: @@SYS: @@ THIS SIMULATION CAN BE RUN WITH EITHER THE "DISPERSED SYSTEM MODEL"SYS: @@ OR THE "HOMOGENIZATION MODEL"SYS: @@ IN THIS EXAMPLE THE "DISPERSED SYSTEM MODEL" IS USED, WHICH REQUIRESYS: @@ THAT THE DEFAULT HOMOGENIZATION MODEL IS DISABLED.SYS: @@ WITH THE DISPERSED SYSTEM MODEL THE COMMANDSYS: @@ ENTER_LABYRINTH_FUNCTION IS USED TO TAKE INTO ACCOUNT THESYS: @@ IMPEDING EFFECT OF DISPERSED PHASES ON LONG-RANGE DIFFUSION.SYS: @@ FOR THE HOMOGENIZATION MODEL THE COMMANDSYS: @@ ENTER_HOMOGENIZATION_FUNCTION SHOULD BE USED.SYS: @@------------------------------------------------------------SYS:SYS: @@SYS: @@ RETRIEVE DATA FROM DATABASESYS: @@SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7: sw tcfe7TDB_TCFE7: def-sys fe ni cr FE NI CR DEFINEDTDB_TCFE7: rej ph * all LIQUID:L BCC_A2 FCC_A1 HCP_A3 A1_KAPPA KAPPA SIGMA CHI_A12 LAVES_PHASE_C14 CR3SI NBNI3 NI3TI REJECTEDTDB_TCFE7: res ph fcc,bcc FCC_A1 BCC_A2 RESTOREDTDB_TCFE7: get REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’ ’J-O. Andersson and B. Sundman, Calphad, 11 (1987), 83-92; TRITA 0270 (1986); CR-FE’ ’B.-J. Lee, unpublished revision (1991); C-Cr-Fe-Ni’ ’A. Dinsdale and T. Chart, MTDS NPL, Unpublished work (1986); CR-NI’ ’A. Dinsdale, T. Chart, MTDS NPL, unpublished work (1986); FE-NI’ ’X.-G. Lu, M. Selleby and B. Sundman, CALPHAD, Vol. 29, 2005, pp. 68-89; Molar volumes’ ’X.-G. Lu, Thermo-Calc Software AB, Sweden,2006; Molar volumes’ -OK-TDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ SWITCH TO MOBILITY DATABASE TO RETRIEVE MOBILITY DATA

TDB_TCFE7: @@TDB_TCFE7: app mobfe2 Current database: TCS Steels/Fe-Alloys Mobility Database v2.0


VA DEFINEDAPP: def-sys fe ni cr FE NI CR DEFINEDAPP: rej ph * all BCC_A2 FCC_A1 HCP_A3 LIQUID:L REJECTEDAPP: res ph fcc,bcc FCC_A1 BCC_A2 RESTOREDAPP: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’This parameter has not been assessed’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Cr and Fe diffusion fcc Cr-Fe’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Cr and Ni diffusion fcc Cr-Ni’ ’B. Jönsson: Z. Metallkunde 86(1995)686-692; Cr, Fe and Ni diffusion fcc Cr-Fe-Ni’ ’B. Jönsson: Scand. J. Metall. 23(1994)201-208; Fe and Ni diffusion fcc Fe -Ni’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Ni self-diffusion’ ’B. Jönsson: ISIJ International, 35(1995)1415-1421; Cr, Fe and Ni diffusion bcc Cr-Fe-Ni’ ’B. Jönsson: Z. Metallkunde 83(1992)349-355; Cr, Co, Fe and Ni diffusion in bcc Fe’ -OK-APP:APP: @@APP: @@ ENTER THE DICTRA MONITORAPP: @@APP: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> @@DIC> @@ ENTER GLOBAL CONDITION TDIC> @@DIC> set-cond glob T 0 1473; * N

DIC>DIC> @@DIC> @@ ENTER REGION ferDIC> @@DIC> enter-region ferDIC>DIC>DIC> @@DIC> @@ ENTER DOUBLE-GEOMETRICAL GRID INTO THE REGIONDIC> @@ THIS WILL GIVE A SHORT DISTANCE BETWEEN THE GRIDPOINTSDIC> @@ IN THE MIDDLE OF THE REGION WHERE THE INITIAL INTERFACE ISDIC> @@DIC> enter-grid ferWIDTH OF REGION /1/: 4e-3TYPE /LINEAR/: doubleNUMBER OF POINTS /50/: 200VALUE OF R IN THE GEOMETRICAL SERIE FOR LOWER PART OF REGION: 0.97VALUE OF R IN THE GEOMETRICAL SERIE FOR UPPER PART OF REGION: 1.03093DIC>DIC> @@DIC> @@ ENTER MATRIX PHASE IN THE REGIONDIC> @@

DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: act fer matrix fccDIC>DIC> @@DIC> @@ ENTER THE START COMPOSITION FOR THE MATRIX PHASE FROM FILESDIC> @@DIC> enter-compositionREGION NAME : /FER/: ferPHASE NAME: /FCC_A1/: fccDEPENDENT COMPONENT ? /NI/: feCOMPOSITION TYPE /MOLE_FRACTION/: w-pPROFILE FOR /CR/: crTYPE /LINEAR/: read d2cr.datPROFILE FOR /NI/: niTYPE /LINEAR/: read d2ni.datDIC>DIC> @@DIC> @@ ENTER FERRITE AS SPHEROIDAL PHASE IN THE REGIONDIC> @@ SINCE THE FRACTION OF FERRITE IS SMALL AND THEY APPEARDIC> @@ AS ISOLATED PARTICLES WE ENTER FERRITE AS A SPHEROIDAL PHASEDIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: actREGION NAME : /FER/: ferPHASE TYPE /MATRIX/: sphPHASE NAME: /NONE/: bccDIC>DIC> @@DIC> @@ ENTER COMPOSITION FOR THE SPHEROIDAL PHASEDIC> @@ WE USE THE EQUILIBRIUM VALUEDIC> @@DIC> enter-compositionREGION NAME : /FER/: ferPHASE NAME: /FCC_A1/: bccUSE EQUILIBRIUM VALUE /Y/: yDIC>DIC>DIC> @@DIC> @@ ENTER LABYRINTH FACTORDIC> @@ IN THIS CASE THE LOW DIFFUSIVITY PHASE IS THE MATRIX AND THEDIC> @@ "EFFECTIVE" DIFFUSIVITY IN THE AUSTENITE+FERRITE TWO-PHASEDIC> @@ REGION IS EXPECTED TO BE HIGHER THAN THE DIFFUSIVITY IN THEDIC> @@ AUSTENITE.DIC> enter-labREGION NAME : ferf(T,P,VOLFR,X)= 1+3*(1-volfr)/volfr;DIC>DIC> @@DIC> @@ SET THE SIMULATION TIME AND VARIOUS SIMULATION PARAMETERSDIC> @@DIC> set-simulation-timeEND TIME FOR INTEGRATION /.1/: 720000AUTOMATIC TIMESTEP CONTROL /YES/: YESMAX TIMESTEP DURING INTEGRATION /72000/: 5000INITIAL TIMESTEP : /1E-07/:SMALLEST ACCEPTABLE TIMESTEP : /1E-07/:DIC>DIC> set-simulation-conditionNS01A PRINT CONTROL : /0/:FLUX CORRECTION FACTOR : /1/:NUMBER OF DELTA TIMESTEPS IN CALLING MULDIF: /2/:CHECK INTERFACE POSITION /NO/:VARY POTENTIALS OR ACTIVITIES : /ACTIVITIES/:ALLOW AUTOMATIC SWITCHING OF VARYING ELEMENT : /YES/:SAVE WORKSPACE ON FILE (YES,NO,0-999) /YES/: 99DEGREE OF IMPLICITY WHEN INTEGRATING PDEs (0 -> 0.5 -> 1): /.5/:MAX TIMESTEP CHANGE PER TIMESTEP : /2/:USE FORCED STARTING VALUES IN EQUILIBRIUM CALCULATION /NO/:ALWAYS CALCULATE STIFFNES MATRIX IN MULDIF /YES/:CALCULATE RESIDUAL FOR DEPENDENT COMPONENT /NO/:DIC> @@ AS OF DICTRA VERSION 27 IT IS BY DEFAULT THE "HOMOGENIZATION MODEL"DIC> @@ THAT IS USED WHEN MULTIPLE PHASES ARE ENTERED IN A SINGLE REGIONDIC> @@ DISABLE THE HOMOGENIZATION MODEL:DIC> ho n

HOMOGENIZATION DISABLEDDIC>DIC> @@DIC> @@ SAVE THE SETUP ON A NEW STORE FILE AND EXITDIC> @@DIC>DIC> save exd2 yDIC>DIC> set-inter --OK---DIC>DIC> CPU time 4 seconds


SYS:SYS:SYS:SYS:SYS:SYS: @@ exd2_run.DCMSYS:SYS: @@SYS: @@ FILE FOR RUNNING THE SIMULATION OF EXAMPLE D2SYS: @@SYS:SYS: @@SYS: @@ READ THE SETUP FROM FILE AND START THE SIMULATIONSYS: @@SYS:SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exd2 OKDIC> sim Automatic start values will be set Old start values kept Automatic start values will be set Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: CR = .297842647391914 FE = .517227320517285 NI = .184930032090802 TOTAL SIZE OF SYSTEM: .004 [m] WARNING:BCC_A2 HAS NO VOLUME FRACTION, CREATING ONE U-FRACTION IN SYSTEM: CR = .297842647391914 FE = .517227320517284 NI = .184930032090802 TOTAL SIZE OF SYSTEM: .004 [m]

TIME = 0.10000000E-06 DT = 0.10000000E-06 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: CR = .297842647356821 FE = .517227320600573 NI = .184930032042606 TOTAL SIZE OF SYSTEM: .004 [m]


TIME = 0.10010000E-03 DT = 0.10000000E-03 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: CR = .297842648005432 FE = .517227319061158 NI = .18493003293341 TOTAL SIZE OF SYSTEM: .004 [m]


TIME = 0.40010010 DT = 0.40000000 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: CR = .297842676377595 FE = .517227251840506 NI = .184930071781899 TOTAL SIZE OF SYSTEM: .004 [m]




TIME = 844.71468 DT = 562.87639 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: CR = .297849615344821 FE = .517212946349178 NI = .184937438306002 : : :

:















MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE DELETING TIME-RECORD FOR TIME 0.0000000 DELETING TIME-RECORD FOR TIME 0.10000000E-06 DELETING TIME-RECORD FOR TIME 0.10010000E-03 DELETING TIME-RECORD FOR TIME 468724.98 DELETING TIME-RECORD FOR TIME 708724.98 DELETING TIME-RECORD FOR TIME 713724.98

KEEPING TIME-RECORD FOR TIME 718724.98 AND FOR TIME 720000.00 WORKSPACE RECLAIMEDDIC>DIC>DIC>DIC>DIC> set-inter --OK---DIC>DIC> CPU time 161 seconds


SYS:

SYS:SYS:SYS:SYS: @@ exd2_plot.DCMSYS:SYS: @@SYS: @@ FILE FOR GENERATING GRAPHICAL OUTPUT FOR EXAMPLE D2SYS: @@SYS: @@ ENTER THE DICTRA MODULE AND SPECIFY THE STORE-RESULT FILESYS: @@SYS:SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exd2 OKDIC>DIC> @@DIC> @@ ENTER THE DICTRA POST PROCESSORDIC> @@DIC> post


POST-1:POST-1:POST-1: @@POST-1: @@ LET US FIRST SEE HOW THE FRACTION OF FERRITE HAS CHANGEDPOST-1: @@ AS A RESULT OF THE DIFFUSIONPOST-1: @@POST-1: s-d-a y npm(bcc)POST-1: s-d-a x distance global INFO: Distance is set as independent variablePOST-1: s-p-c time 0 720000POST-1: set-tit Figure D2.1POST-1: pl SCREEN

POST-1:POST-1:POST-1:POST-1: @?<_hit_return_to_continue_>POST-1: @@POST-1: @@ LET US NOW PLOT HOW THE AVERAGE CR-CONCENTRATION VARIES WITH DISTANCEPOST-1: @@POST-1: s-d-a y w-p crPOST-1: s-p-c time lastPOST-1: set-tit Figure D2.2POST-1: pl SCREEN

POST-1:POST-1:POST-1:POST-1: @?<_hit_return_to_continue_>POST-1: @@POST-1: @@ WE SELECT A BETTER SCALING AND APPEND EXPERIMENTAL DATAPOST-1: @@POST-1:POST-1: app y exd2.expPROLOGUE NUMBER: /0/: 1DATASET NUMBER(s): /-1/: 4POST-1:POST-1: s-s-s y n 0 50

POST-1: s-s-s x n 10e-4 30e-4POST-1:POST-1: set-tit Figure D2.3POST-1: pl SCREENPOST-1:POST-1:POST-1:POST-1: @?<_hit_return_to_continue_>POST-1: @@POST-1: @@ NOW WE DO THE SAME FOR NICKELPOST-1: @@POST-1:POST-1: s-d-a y w-p niPOST-1:POST-1: app y exd2.expPROLOGUE NUMBER: /1/: 1DATASET NUMBER(s): /-1/: 5POST-1:POST-1: s-s-s x n 10e-4 30e-4POST-1: s-s-s y n 0 40POST-1:POST-1: set-tit Figure D2.4POST-1: pl SCREEN

POST-1:POST-1:POST-1:POST-1: @?<_hit_return_to_continue_>POST-1: @@POST-1: @@ LET US PLOT THE DIFFUSION PATH FOR THE COUPLEPOST-1: @@ WE APPEND THE TERNARY PHASE-DIAGRAM CALCULATED IN THERMO-CALCPOST-1: @@ AND THE EXPERIMENTAL DATAPOST-1: @@POST-1: s-d-a x w-p crPOST-1: s-d-a y w-p niPOST-1: s-i-v dis glPOST-1: s-p-c time lastPOST-1:POST-1: app y exd2.expPROLOGUE NUMBER: /1/: 1DATASET NUMBER(s): /-1/: 6 7 8POST-1:POST-1: s-s-s x n 10 50POST-1: s-s-s y n 5 35POST-1:POST-1: set-tit Figure D2.5POST-1: pl SCREEN

POST-1:POST-1:POST-1:POST-1:POST-1: set-interactive --OK---POST-1: CPU time 1 seconds


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Example d2b

diffusion couple of Fe-Ni-Cr alloys

using homogenization model


4E-3

T = 1473 K

FCC FCC+BCC

●● ●●● ●●

10.0% Ni

16.2% Cr

29.4% Ni

40.0% Cr


SYS:SYS:SYS:SYS:SYS:SYS: @@ exd2_setup.DCMSYS:SYS: @@------------------------------------------------------------SYS: @@ SETUP FILE FOR CALCULATING THE INTERDIFFUSION IN A DIFFUSIONSYS: @@ COUPLE BETWEEN A TWO-PHASE (FCC+BCC) AND A SINGLE-PHASE (FCC)SYS: @@ FE-NI-CR ALLOY.SYS: @@SYS: @@ THIS CASE IS FROM A. ENGSTRÖM: Scand. J. Met., Vol. 24,SYS: @@ 1995, pp.12-20.SYS: @@SYS: @@ THIS EXAMPLE CAN BE RUN WITH EITHER THE "DISPERSED SYSTEM MODEL"SYS: @@ OR THE "HOMOGENIZATION MODEL".SYS: @@ HERE THE DEFAULT HOMOGENIZATION MODEL IS USED AND THENSYS: @@ ENTER_HOMOGENIZATION_FUNCTION SHOULD BE USED INSTEAD OFSYS: @@ ENTER_LABYRINTH_FUNCTION.SYS: @@------------------------------------------------------------SYS:SYS: @@SYS: @@ RETRIEVE DATA FROM DATABASESYS: @@SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7: sw tcfe7TDB_TCFE7: def-sys fe ni cr FE NI CR DEFINEDTDB_TCFE7: rej ph * all LIQUID:L BCC_A2 FCC_A1 HCP_A3 A1_KAPPA KAPPA SIGMA CHI_A12 LAVES_PHASE_C14 CR3SI NBNI3 NI3TI REJECTEDTDB_TCFE7: res ph fcc,bcc FCC_A1 BCC_A2 RESTOREDTDB_TCFE7: get REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’ ’J-O. Andersson and B. Sundman, Calphad, 11 (1987), 83-92; TRITA 0270 (1986); CR-FE’ ’B.-J. Lee, unpublished revision (1991); C-Cr-Fe-Ni’ ’A. Dinsdale and T. Chart, MTDS NPL, Unpublished work (1986); CR-NI’ ’A. Dinsdale, T. Chart, MTDS NPL, unpublished work (1986); FE-NI’ ’X.-G. Lu, M. Selleby and B. Sundman, CALPHAD, Vol. 29, 2005, pp. 68-89; Molar volumes’ ’X.-G. Lu, Thermo-Calc Software AB, Sweden,2006; Molar volumes’ -OK-TDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ SWITCH TO MOBILITY DATABASE TO RETRIEVE MOBILITY DATATDB_TCFE7: @@TDB_TCFE7: app mobfe2 Current database: TCS Steels/Fe-Alloys Mobility Database v2.0


VA DEFINEDAPP: def-sys fe ni cr FE NI CR DEFINEDAPP: rej ph * all BCC_A2 FCC_A1 HCP_A3 LIQUID:L REJECTEDAPP: res ph fcc,bcc FCC_A1 BCC_A2 RESTOREDAPP: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’This parameter has not been assessed’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Cr and Fe diffusion fcc Cr-Fe’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Cr and Ni diffusion fcc Cr-Ni’ ’B. Jönsson: Z. Metallkunde 86(1995)686-692; Cr, Fe and Ni diffusion fcc Cr-Fe-Ni’ ’B. Jönsson: Scand. J. Metall. 23(1994)201-208; Fe and Ni diffusion fcc Fe -Ni’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Ni self-diffusion’ ’B. Jönsson: ISIJ International, 35(1995)1415-1421; Cr, Fe and Ni diffusion bcc Cr-Fe-Ni’ ’B. Jönsson: Z. Metallkunde 83(1992)349-355; Cr, Co, Fe and Ni diffusion in bcc Fe’ -OK-APP:APP: @@APP: @@ ENTER THE DICTRA MONITORAPP: @@APP: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> @@DIC> @@ ENTER GLOBAL CONDITION TDIC> @@DIC> set-cond glob T 0 1473; * N

DIC>DIC> @@DIC> @@ ENTER REGION ferDIC> @@DIC> enter-region ferDIC>DIC>DIC> @@DIC> @@ ENTER DOUBLE-GEOMETRICAL GRID INTO THE REGIONDIC> @@ THIS WILL GIVE A SHORT DISTANCE BETWEEN THE GRIDPOINTSDIC> @@ IN THE MIDDLE OF THE REGION WHERE THE INITIAL INTERFACE ISDIC> @@DIC> enter-grid ferWIDTH OF REGION /1/: 4e-3TYPE /LINEAR/: doubleNUMBER OF POINTS /50/: 200VALUE OF R IN THE GEOMETRICAL SERIE FOR LOWER PART OF REGION: 0.97VALUE OF R IN THE GEOMETRICAL SERIE FOR UPPER PART OF REGION: 1.03093DIC>DIC> @@DIC> @@ ENTER MATRIX PHASE IN THE REGIONDIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: act fer matrix fccDIC>DIC> @@

DIC> @@ ENTER THE START COMPOSITION FOR THE MATRIX PHASE FROM FILESDIC> @@DIC> enter-compositionREGION NAME : /FER/: ferPHASE NAME: /FCC_A1/: fccDEPENDENT COMPONENT ? /NI/: feCOMPOSITION TYPE /MOLE_FRACTION/: w-pPROFILE FOR /CR/: crTYPE /LINEAR/: read d2cr.datPROFILE FOR /NI/: niTYPE /LINEAR/: read d2ni.datDIC>DIC> @@DIC> @@ ENTER FERRITE AS SPHEROIDAL PHASE IN THE REGIONDIC> @@ SINCE THE FRACTION OF FERRITE IS SMALL AND THEY APPEARDIC> @@ AS ISOLATED PARTICLES WE ENTER FERRITE AS A SPHEROIDAL PHASEDIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: actREGION NAME : /FER/: ferPHASE TYPE /MATRIX/: sphPHASE NAME: /NONE/: bccDIC>DIC> @@DIC> @@ ENTER COMPOSITION FOR THE SPHEROIDAL PHASEDIC> @@ WE USE THE EQUILIBRIUM VALUEDIC> @@DIC> enter-compositionREGION NAME : /FER/: ferPHASE NAME: /FCC_A1/: bccUSE EQUILIBRIUM VALUE /Y/: yDIC>DIC> @@ SELECT A HOMOGENIZATION FUNCTIONDIC> @@ IN THIS CASE THE LOWER HASHIN-SHTRIKMAN BOUNDDIC> en-ho 1 INFO: ENABLING HOMOGENIZATION MODEL SELECTED FUNCTION IS HASHIN-SHTRIKMAN BOUND: GENERAL LOWERDIC>DIC>DIC> @@DIC> @@ SET THE SIMULATION TIME AND VARIOUS SIMULATION PARAMETERSDIC> @@DIC> set-simulation-timeEND TIME FOR INTEGRATION /.1/: 720000AUTOMATIC TIMESTEP CONTROL /YES/: YESMAX TIMESTEP DURING INTEGRATION /72000/:INITIAL TIMESTEP : /1E-07/:SMALLEST ACCEPTABLE TIMESTEP : /1E-07/:DIC>DIC> set-simulation-conditionNS01A PRINT CONTROL : /0/: 0FLUX CORRECTION FACTOR : /1/: 1NUMBER OF DELTA TIMESTEPS IN CALLING MULDIF: /2/: 2CHECK INTERFACE POSITION /NO/: nVARY POTENTIALS OR ACTIVITIES : /ACTIVITIES/: actALLOW AUTOMATIC SWITCHING OF VARYING ELEMENT : /YES/: ySAVE WORKSPACE ON FILE (YES,NO,0-999) /YES/: 99DEGREE OF IMPLICITY WHEN INTEGRATING PDEs (0 -> 0.5 -> 1): /.5/: 1MAX TIMESTEP CHANGE PER TIMESTEP : /2/: 2USE FORCED STARTING VALUES IN EQUILIBRIUM CALCULATION /NO/: nALWAYS CALCULATE STIFFNES MATRIX IN MULDIF /YES/: yCALCULATE RESIDUAL FOR DEPENDENT COMPONENT /NO/: nDIC>DIC>DIC> @@DIC> @@ SAVE THE SETUP ON A NEW STORE FILE AND EXITDIC> @@DIC>DIC> save exd2 yDIC>DIC> set-inter --OK---DIC>DIC> CPU time 4 seconds


SYS:SYS:SYS:SYS:SYS:SYS: @@ exd2_run.DCMSYS:SYS: @@SYS: @@ FILE FOR RUNNING THE SIMULATION OF EXAMPLE D2SYS: @@SYS:SYS: @@SYS: @@ READ THE SETUP FROM FILE AND START THE SIMULATIONSYS: @@SYS:SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exd2 OKDIC> sim STARTING SIMULATION USING HOMOGENIZATION MODEL ---------------------------------------------- Saving results ------------------------------------------------ WARNING:BCC_A2 HAS NO VOLUME FRACTION, CREATING ONE Starting time-step t0= 0.0000000000000000 dt= 9.99999999999999955E-008 Stage 1 Stage 2 Stage 3 Moles of elements / mole fractions in system: CR 1.19137058956765465E-003 / 0.29784264739191368 FE 2.06890928206913700E-003 / 0.51722732051728426 NI 7.39720128363208543E-004 / 0.18493003209080214

Time-step converged t0= 0.0000000000000000 dt= 9.99999999999999955E-008 ------------------------------------------------ Saving results ------------------------------------------------ Starting time-step t0= 9.99999999999999955E-008 dt= 1.99999999999999991E-007 Stage 1 Stage 2 Stage 3 Moles of elements / mole fractions in system: CR 1.19137058956765465E-003 / 0.29784264739191368 FE 2.06890928206913700E-003 / 0.51722732051728426 NI 7.39720128363208543E-004 / 0.18493003209080214

Time-step converged t0= 9.99999999999999955E-008 dt= 1.99999999999999991E-007 ------------------------------------------------ Starting time-step t0= 2.99999999999999986E-007 dt= 3.99999999999999982E-007 Stage 1 Stage 2 Stage 3 Moles of elements / mole fractions in system: CR 1.19137058956765465E-003 / 0.29784264739191368 FE 2.06890928206913700E-003 / 0.51722732051728426 NI 7.39720128363208543E-004 / 0.18493003209080214

Time-step converged t0= 2.99999999999999986E-007 dt= 3.99999999999999982E-007 ------------------------------------------------ Starting time-step t0= 6.99999999999999968E-007 dt= 7.99999999999999964E-007 Stage 1 Stage 2 Stage 3 Moles of elements / mole fractions in system: : : :

: Iteration # 8 sum residual **2: 94.630642059897170 Iteration # 9 sum residual **2: 10.449573197138298 Iteration # 10 sum residual **2: 1.8148209654309462 Stage 2 Iteration # 1 sum residual **2: 7.8725588042708514 Iteration # 2 sum residual **2: 0.56716506040417936 Stage 3 Iteration # 1 sum residual **2: 49.546312991010787 Iteration # 2 sum residual **2: 2.1350287719632335 Iteration # 3 sum residual **2: 0.91957599523740918 Moles of elements / mole fractions in system: CR 1.19137058956765465E-003 / 0.29784264739191357 FE 2.06890928206913830E-003 / 0.51722732051728448 NI 7.39720128363208110E-004 / 0.18493003209080200

Time-step converged t0= 655895.19319029967 dt= 27487.790694399999 ------------------------------------------------ Starting time-step t0= 683382.98388469964 dt= 36617.016115300357 Stage 1 Iteration # 1 sum residual **2: 1300546.8601943688 Iteration # 2 sum residual **2: 1257114.8169934086 Iteration # 3 sum residual **2: 1233446.8503140113 Iteration # 4 sum residual **2: 1067704.8205661385 Iteration # 5 sum residual **2: 10418.963717974133 Iteration # 6 sum residual **2: 5952.3852088229087 Iteration # 7 sum residual **2: 5145.7367218603558 Iteration # 8 sum residual **2: 2002.9421103048578 Iteration # 9 sum residual **2: 42.574411912453016 Iteration # 10 sum residual **2: 23.597410939955694 Iteration # 11 sum residual **2: 2.4089089369484622 Iteration # 12 sum residual **2: 1.70510525492640896E-002 Stage 2 Iteration # 1 sum residual **2: 88.002224259443764 Iteration # 2 sum residual **2: 46.368319252500044 Iteration # 3 sum residual **2: 24.481789377663372 Iteration # 4 sum residual **2: 1.14908333094370756E-002 Stage 3 Iteration # 1 sum residual **2: 133.24562142248277 Iteration # 2 sum residual **2: 119.70973851949270 Iteration # 3 sum residual **2: 96.762157504566559 Iteration # 4 sum residual **2: 1.8800194102598085 Iteration # 5 sum residual **2: 1.62087719260164305E-002 Moles of elements / mole fractions in system: CR 1.19137058956765443E-003 / 0.29784264739191363 FE 2.06890928206913743E-003 / 0.51722732051728437 NI 7.39720128363208543E-004 / 0.18493003209080214

Time-step converged t0= 683382.98388469964 dt= 36617.016115300357 ------------------------------------------------ Saving results ------------------------------------------------ MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE DELETING TIME-RECORD FOR TIME 0.0000000 DELETING TIME-RECORD FOR TIME 0.10000000E-06

KEEPING TIME-RECORD FOR TIME 188602.75 AND FOR TIME 720000.00 WORKSPACE RECLAIMED ------------------------------------------------ DEALLOCATING ------------------------------------------------DIC>DIC>DIC>DIC>DIC> set-inter --OK---DIC>DIC> CPU time 228 seconds


SYS:



POST-1:POST-1:POST-1: @@POST-1: @@ LET US FIRST SEE HOW THE FRACTION OF FERRITE HAS CHANGEDPOST-1: @@ AS A RESULT OF THE DIFFUSIONPOST-1: @@POST-1: s-d-a y npm(bcc)POST-1: s-d-a x distance global INFO: Distance is set as independent variablePOST-1: s-p-c time 0 720000POST-1: set-tit Figure D2.1POST-1: pl SCREEN

POST-1:POST-1:POST-1:POST-1: @?<_hit_return_to_continue_>POST-1: @@POST-1: @@ LET US NOW PLOT HOW THE AVERAGE CR-CONCENTRATION VARIES WITH DISTANCEPOST-1: @@POST-1: s-d-a y w-p crPOST-1: s-p-c time lastPOST-1: set-tit Figure D2.2POST-1: pl SCREEN

POST-1:POST-1:POST-1:POST-1: @?<_hit_return_to_continue_>POST-1: @@POST-1: @@ WE SELECT A BETTER SCALING AND APPEND EXPERIMENTAL DATAPOST-1: @@POST-1:POST-1: app y exd2.expPROLOGUE NUMBER: /0/: 1DATASET NUMBER(s): /-1/: 4POST-1:POST-1: s-s-s y n 0 50

POST-1: s-s-s x n 10e-4 30e-4POST-1:POST-1: set-tit Figure D2.3POST-1: pl SCREENPOST-1:POST-1:POST-1:POST-1: @?<_hit_return_to_continue_>POST-1: @@POST-1: @@ NOW WE DO THE SAME FOR NICKELPOST-1: @@POST-1:POST-1: s-d-a y w-p niPOST-1:POST-1: app y exd2.expPROLOGUE NUMBER: /1/: 1DATASET NUMBER(s): /-1/: 5POST-1:POST-1: s-s-s x n 10e-4 30e-4POST-1: s-s-s y n 0 40POST-1:POST-1: set-tit Figure D2.4POST-1: pl SCREEN

POST-1:POST-1:POST-1:POST-1: @?<_hit_return_to_continue_>POST-1: @@POST-1: @@ LET US PLOT THE DIFFUSION PATH FOR THE COUPLEPOST-1: @@ WE APPEND THE TERNARY PHASE-DIAGRAM CALCULATED IN THERMO-CALCPOST-1: @@ AND THE EXPERIMENTAL DATAPOST-1: @@POST-1: s-d-a x w-p crPOST-1: s-d-a y w-p niPOST-1: s-i-v dis glPOST-1: s-p-c time lastPOST-1:POST-1: app y exd2.expPROLOGUE NUMBER: /1/: 1DATASET NUMBER(s): /-1/: 6 7 8POST-1:POST-1: s-s-s x n 10 50POST-1: s-s-s y n 5 35POST-1:POST-1: set-tit Figure D2.5POST-1: pl SCREEN

POST-1:POST-1:POST-1:POST-1:POST-1: set-interactive --OK---POST-1: CPU time 1 seconds


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SYS:SYS:SYS:SYS: @@ exd3_setup.DCMSYS:SYS: @@ This example show the use of the homogenization model.SYS: @@ It is taken from H Larsson and A Engström Acta Mater 54(2006)2431-2439SYS: @@ Experimental data from A Engström Scand J Metall 243(1995)12SYS: @@ The homogenization model can be used for multiphase simulationsSYS: @@ like the dispersed system model, but unlike the dispersed system modelSYS: @@ there is no need to have a single continuous matrix phase and, furthermore,SYS: @@ there is no need to limit the size of time-steps.SYS: @@SYS: @@ The set-up is performed in the same manner as for the dispersed systemSYS: @@ model, which means that a certain phase is entered as the matrix phaseSYS: @@ and the other phases are entered as spheroidal, but the choice of matrixSYS: @@ phase will not affect the simulation.SYS:SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7: sw tcfe7TDB_TCFE7: def-sys fe cr ni FE CR NI DEFINEDTDB_TCFE7: rej-ph * LIQUID:L BCC_A2 FCC_A1 HCP_A3 A1_KAPPA KAPPA SIGMA CHI_A12 LAVES_PHASE_C14 CR3SI NBNI3 NI3TI REJECTEDTDB_TCFE7: rest-ph bcc,fcc BCC_A2 FCC_A1 RESTOREDTDB_TCFE7: get REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’ ’J-O. Andersson and B. Sundman, Calphad, 11 (1987), 83-92; TRITA 0270 (1986); CR-FE’ ’B.-J. Lee, unpublished revision (1991); C-Cr-Fe-Ni’ ’A. Dinsdale and T. Chart, MTDS NPL, Unpublished work (1986); CR-NI’ ’A. Dinsdale, T. Chart, MTDS NPL, unpublished work (1986); FE-NI’ ’X.-G. Lu, M. Selleby and B. Sundman, CALPHAD, Vol. 29, 2005, pp. 68-89; Molar volumes’ ’X.-G. Lu, Thermo-Calc Software AB, Sweden,2006; Molar volumes’ -OK-TDB_TCFE7:TDB_TCFE7: app mobfe2 Current database: TCS Steels/Fe-Alloys Mobility Database v2.0


VA DEFINEDAPP: def-sys fe cr ni FE CR NI DEFINEDAPP: rej-ph * BCC_A2 FCC_A1 HCP_A3 LIQUID:L REJECTEDAPP: rest-ph bcc,fcc

BCC_A2 FCC_A1 RESTOREDAPP: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’This parameter has not been assessed’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Cr and Fe diffusion fcc Cr-Fe’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Cr and Ni diffusion fcc Cr-Ni’ ’B. Jönsson: Z. Metallkunde 86(1995)686-692; Cr, Fe and Ni diffusion fcc Cr-Fe-Ni’ ’B. Jönsson: Scand. J. Metall. 23(1994)201-208; Fe and Ni diffusion fcc Fe -Ni’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Ni self-diffusion’ ’B. Jönsson: ISIJ International, 35(1995)1415-1421; Cr, Fe and Ni diffusion bcc Cr-Fe-Ni’ ’B. Jönsson: Z. Metallkunde 83(1992)349-355; Cr, Co, Fe and Ni diffusion in bcc Fe’ -OK-APP:APP: go -m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> set-cond glob T 0 1373.15; * N

DIC>DIC> ent-geo 0DIC>DIC> ent-regREGION NAME : fecrniDIC>DIC> ent-gridREGION NAME : /FECRNI/: fecrniWIDTH OF REGION /1/: 3e-3TYPE /LINEAR/: doubleNUMBER OF POINTS /50/: 60VALUE OF R IN THE GEOMETRICAL SERIE FOR LOWER PART OF REGION: 0.85VALUE OF R IN THE GEOMETRICAL SERIE FOR UPPER PART OF REGION: 1.15DIC>DIC> ent-phACTIVE OR INACTIVE PHASE /ACTIVE/: actREGION NAME : /FECRNI/: fecrniPHASE TYPE /MATRIX/: matrixPHASE NAME: /NONE/: fcc#1DIC>DIC> ent-phACTIVE OR INACTIVE PHASE /ACTIVE/: actREGION NAME : /FECRNI/: fecrniPHASE TYPE /MATRIX/: sphPHASE NAME: /NONE/: bccDIC>DIC> ent-compREGION NAME : /FECRNI/: fecrniPHASE NAME: /FCC_A1/: fcc#1DEPENDENT COMPONENT ? /NI/: feCOMPOSITION TYPE /MOLE_FRACTION/: m-fPROFILE FOR /CR/: crTYPE /LINEAR/: read cr.datPROFILE FOR /NI/: niTYPE /LINEAR/: read ni.datDIC>DIC> ent-compREGION NAME : /FECRNI/: fecrniPHASE NAME: /FCC_A1/: bccUSE EQUILIBRIUM VALUE /Y/: yDIC>DIC> se-si-ti

END TIME FOR INTEGRATION /.1/: 3.6e5AUTOMATIC TIMESTEP CONTROL /YES/: yesMAX TIMESTEP DURING INTEGRATION /36000/: 3.6e4INITIAL TIMESTEP : /1E-07/: 1SMALLEST ACCEPTABLE TIMESTEP : /1E-07/: 1e-7DIC>DIC> @@ Simulations will run faster if results are not saved everyDIC> @@ time-stepDIC> s-s-cNS01A PRINT CONTROL : /0/: 0FLUX CORRECTION FACTOR : /1/: 1NUMBER OF DELTA TIMESTEPS IN CALLING MULDIF: /2/: 2CHECK INTERFACE POSITION /NO/: nVARY POTENTIALS OR ACTIVITIES : /ACTIVITIES/: actALLOW AUTOMATIC SWITCHING OF VARYING ELEMENT : /YES/: ySAVE WORKSPACE ON FILE (YES,NO,0-999) /YES/: 99DEGREE OF IMPLICITY WHEN INTEGRATING PDEs (0 -> 0.5 -> 1): /.5/: .5MAX TIMESTEP CHANGE PER TIMESTEP : /2/: 2USE FORCED STARTING VALUES IN EQUILIBRIUM CALCULATION /NO/: nALWAYS CALCULATE STIFFNES MATRIX IN MULDIF /YES/: yCALCULATE RESIDUAL FOR DEPENDENT COMPONENT /NO/:DIC>DIC> @@ There are a certain number of options available for theDIC> @@ homogenization model. In particular, an interpolationDIC> @@ scheme has been implemented that may drastically reduceDIC> @@ simulation times. Here, however, default settings areDIC> @@ chosen and the interpolation scheme is then turned off.DIC> homogen yes yes HOMOGENIZATION ENABLEDDIC>DIC> @@ There are a large number of homogenization functionsDIC> @@ available. These determine how the average kineticsDIC> @@ of the multiphase mixture is evaluated. For this exampleDIC> @@ the General lower Hashin-Shtrikman bound is a good choice.DIC> en-hoENTER HOMOGENIZATION FUNCTION # /5/: 1 SELECTED FUNCTION IS HASHIN-SHTRIKMAN BOUND: GENERAL LOWERDIC>DIC>DIC>DIC> save exd3 YDIC>DIC>DIC> set-inter --OK---DIC>DIC> CPU time 4 seconds


SYS:SYS:SYS:SYS:SYS:SYS: @@ exd3_run.DCMSYS:SYS: @@SYS: @@ READ THE SETUP FROM FILE AND START THE SIMULATIONSYS: @@SYS:SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exd3 OKDIC>DIC> sim STARTING SIMULATION USING HOMOGENIZATION MODEL ---------------------------------------------- Saving results ------------------------------------------------ WARNING:BCC_A2 HAS NO VOLUME FRACTION, CREATING ONE Starting time-step t0= 0.0000000000000000 dt= 1.0000000000000000 Stage 1 Evaluating Jacobian Iteration # 1 sum residual **2: 9.12018069244819414E-004 Stage 2 Stage 3 Moles of elements / mole fractions in system: CR 1.02022980864457566E-003 / 0.34007660288152508 FE 1.46979022108849138E-003 / 0.48993007369616359 NI 5.09979970266934211E-004 / 0.16999332342231133

Time-step converged t0= 0.0000000000000000 dt= 1.0000000000000000 ------------------------------------------------ Saving results ------------------------------------------------ Starting time-step t0= 1.0000000000000000 dt= 2.0000000000000000 Stage 1 Iteration # 1 sum residual **2: 4.90613267543873652E-004 Stage 2 Stage 3 Moles of elements / mole fractions in system: CR 1.02022980864457566E-003 / 0.34007660288152503 FE 1.46979022108849181E-003 / 0.48993007369616365 NI 5.09979970266934211E-004 / 0.16999332342231130

Time-step converged t0= 1.0000000000000000 dt= 2.0000000000000000 ------------------------------------------------ Starting time-step t0= 3.0000000000000000 dt= 4.0000000000000000 Stage 1 Iteration # 1 sum residual **2: 3.51845066896088702E-004 Stage 2 Stage 3 Moles of elements / mole fractions in system: CR 1.02022980864457566E-003 / 0.34007660288152508 FE 1.46979022108849138E-003 / 0.48993007369616359 NI 5.09979970266934211E-004 / 0.16999332342231133

Time-step converged t0= 3.0000000000000000 dt= 4.0000000000000000 ------------------------------------------------ Starting time-step t0= 7.0000000000000000 dt= 8.0000000000000000 Stage 1 Iteration # 1 sum residual **2: 3.22749470599226684E-003 Stage 2 : : :

: Iteration # 2 sum residual **2: 3036.4038966919338 Iteration # 3 sum residual **2: 861.75383388899138 Iteration # 4 sum residual **2: 235.12551300626026 Iteration # 5 sum residual **2: 64.522364709551923 Iteration # 6 sum residual **2: 16.035527543325234 Iteration # 7 sum residual **2: 3.3770627582254740 Iteration # 8 sum residual **2: 0.29825697973718240 Stage 3 Iteration # 1 sum residual **2: 22757.766450356001 Iteration # 2 sum residual **2: 4894.3507174475562 Iteration # 3 sum residual **2: 1090.0932766277851 Iteration # 4 sum residual **2: 264.30465374703584 Iteration # 5 sum residual **2: 74.359215108339669 Iteration # 6 sum residual **2: 19.511219314677604 Iteration # 7 sum residual **2: 4.4698440250620965 Iteration # 8 sum residual **2: 0.46727726545352166 Moles of elements / mole fractions in system: CR 1.02022980864457566E-003 / 0.34007660288152514 FE 1.46979022108849116E-003 / 0.48993007369616359 NI 5.09979970266934320E-004 / 0.16999332342231141

Time-step converged t0= 327679.00000000000 dt= 16384.000000000000 ------------------------------------------------ Starting time-step t0= 344063.00000000000 dt= 15937.000000000000 Stage 1 Iteration # 1 sum residual **2: 10944.125721960962 Iteration # 2 sum residual **2: 155.19859110737164 Iteration # 3 sum residual **2: 1.5389259356614973 Iteration # 4 sum residual **2: 9.32828998841450652E-003 Stage 2 Iteration # 1 sum residual **2: 7823.0542108625414 Iteration # 2 sum residual **2: 1744.3684182531820 Iteration # 3 sum residual **2: 391.99858300076778 Iteration # 4 sum residual **2: 87.787807717896541 Iteration # 5 sum residual **2: 19.747770256689098 Iteration # 6 sum residual **2: 4.2283343147379888 Iteration # 7 sum residual **2: 0.41746232635264824 Stage 3 Iteration # 1 sum residual **2: 23929.378229765694 Iteration # 2 sum residual **2: 5320.8502135905755 Iteration # 3 sum residual **2: 1180.9189489281014 Iteration # 4 sum residual **2: 260.12694322601953 Iteration # 5 sum residual **2: 56.017913172142727 Iteration # 6 sum residual **2: 11.214650433432350 Iteration # 7 sum residual **2: 1.7090663874326801 Moles of elements / mole fractions in system: CR 1.02022980864457566E-003 / 0.34007660288152514 FE 1.46979022108849051E-003 / 0.48993007369616337 NI 5.09979970266934320E-004 / 0.16999332342231141

Time-step converged t0= 344063.00000000000 dt= 15937.000000000000 ------------------------------------------------ Saving results ------------------------------------------------ MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE DELETING TIME-RECORD FOR TIME 0.0000000

KEEPING TIME-RECORD FOR TIME 1.0000000 AND FOR TIME 360000.00 WORKSPACE RECLAIMED ------------------------------------------------ DEALLOCATING ------------------------------------------------DIC>DIC>DIC> set-inter --OK---DIC>DIC> CPU time 51 seconds


SYS:



POST-1:POST-1:POST-1: @@POST-1: @@ First study the composition profiles of Cr and NiPOST-1: @@POST-1: s-d-a x distance global INFO: Distance is set as independent variablePOST-1: s-d-a y w-p CrPOST-1: s-p-c time 0 360000POST-1: set-tit Figure D3.1POST-1:POST-1: app yes k5k7cr.exp 0; 1POST-1:POST-1: s-s-s x n 1e-3 2e-3POST-1:POST-1: s-s-s y n 20 45POST-1:POST-1: plot SCREEN

POST-1:POST-1:POST-1: @?<_hit_return_to_continue_>POST-1: s-d-a y w-p NiPOST-1: set-tit Figure D3.2POST-1:POST-1: app yes k5k7ni.exp 0; 1POST-1:POST-1: s-s-s y n 0 35POST-1:POST-1: plot SCREEN

POST-1:POST-1: @?<_hit_return_to_continue_>POST-1: @@POST-1: @@ then study the amount of FCC and BCCPOST-1: @@POST-1: app noPOST-1: s-d-a y npm(fcc)

POST-1: set-tit Figure D3.3POST-1: plot SCREEN

POST-1:POST-1: @?<_hit_return_to_continue_>POST-1: s-d-a y npm(bcc)POST-1: set-tit Figure D3.4POST-1: plot SCREEN

POST-1:POST-1:POST-1: set-interactive --OK---POST-1: CPU time 1 seconds


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Cooperative growth

Example e1

Growth of pearlite in an Fe-Mn-C alloy

4E-5

νT = 900 - Time 10*

pearliteaustenite


SYS:SYS:SYS:SYS:SYS:SYS: @@ exe1_setup.DCMSYS:SYS: @@------------------------------------------------------------------SYS: @@ THIS IS AN EXAMPLE FILE FOR A SETUP AND A CALCULATION OF PEARLITESYS: @@ GROWTH IN A FE - 0.50WT%C - 0.91WT%MN STEEL.SYS: @@------------------------------------------------------------------SYS:SYS: @@SYS: @@ RETRIEVE DATA FROM DATABASESYS: @@SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7: sw tcfe7TDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ DEFINE THE SYSTEMTDB_TCFE7: @@TDB_TCFE7: def-sys fe c mn FE C MN DEFINEDTDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ KEEP ONLY THE AUSTENITE, FERRITE AND CEMENTITE PHASESTDB_TCFE7: @@TDB_TCFE7: rej-ph /all GAS:G LIQUID:L BCC_A2 FCC_A1 HCP_A3 DIAMOND_FCC_A4 GRAPHITE CEMENTITE M23C6 M7C3 M5C2 KSI_CARBIDE A1_KAPPA KAPPA FE4N_LP1 FECN_CHI LAVES_PHASE_C14 G_PHASE REJECTEDTDB_TCFE7: rest-ph fcc,bcc,cem FCC_A1 BCC_A2 CEMENTITE RESTOREDTDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ GET THE THERMODYNAMIC DATATDB_TCFE7: @@TDB_TCFE7: get REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’ ’P. Franke, estimated parameter within SGTE, 2007; Fe-C, Ni-C, Mo-C, C-Mn’ ’P. Gustafson, Scan. J. Metall., 14 (1985), 259-267; TRITA 0237 (1984); C -FE’ ’W. Huang, Metall. Trans. A, 21A (1990), 2115-2123; TRITA-MAC 411 (Rev 1989); C-FE-MN’ ’W. Huang, Calphad, 13 (1989), 243-252; TRITA-MAC 388 (rev 1989); FE-MN’ ’X.-G. Lu, M. Selleby and B. Sundman, CALPHAD, Vol. 29, 2005, pp. 68-89; Molar volumes’ ’X.-G. Lu, Thermo-Calc Software AB, Sweden,2006; Molar volumes’ ’A. Markstrom, Swerea KIMAB, Sweden; Molar volumes’ ’P. Villars and L.D. Calvert (1985). Pearson´s handbook of

crystallographic data for intermetallic phases. Metals park, Ohio. American Society for Metals; Molar volumes’ -OK-TDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ APPEND THE KINETIC DATA FROM THE MOBILITY DATABASETDB_TCFE7: @@TDB_TCFE7: append mobfe2 Current database: TCS Steels/Fe-Alloys Mobility Database v2.0


VA DEFINEDAPP: def-sys fe c mn FE C MN DEFINEDAPP: rej-ph /all BCC_A2 CEMENTITE FCC_A1 FE4N_LP1 HCP_A3 LIQUID:L REJECTEDAPP: rest-ph bcc,fcc,cem BCC_A2 FCC_A1 CEMENTITE RESTOREDAPP: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’This parameter has not been assessed’ ’J. Agren: Scripta Met. 20(1986)1507-1510; C diff in fcc C-Fe’ ’B. Jönsson: Scand. J. Metall. 23(1994)201-208; Fe and Ni diffusion fcc Fe -Ni’ ’Bae et al.: Z. Metallkunde 91(2000)672-674; fcc Fe-Mn Mn-Ni’ ’B. Jönsson: Z. Metallkunde 85(1994)498-501; C and N diffusion in bcc Cr -Fe-Ni’ ’B. Jönsson: Z. Metallkunde 83(1992)349-355; Cr, Co, Fe and Ni diffusion in bcc Fe’ ’Assessed from data presented in Landholt-Börnstein, Vol. 26, ed. H. Mehrer, springer (1990); Impurity diff of Mn in bcc Fe.’ -OK-APP:APP: @@APP: @@ OK, ALL THERMODYNAMIC AND KINETIC DATA HAVE BEEN FETCHEDAPP: @@ GO TO THE DICTRA MONITOR TO SETUP YOUR PROBLEMAPP: @@APP: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> @@DIC> @@ SET CONDITION ON TEMPERATUREDIC> @@DIC> set-cond glob t 0 900-time*10; * n

DIC>DIC> @@DIC> @@ ENTER REGIONSDIC> @@DIC> enter-reg pearliteDIC>DIC> @@DIC> @@ ENTER A SMALL INITIAL SIZE OF THE GRID IN THE ’PEARLITE’ REGIONDIC> @@DIC> enter-grid pearlite 5e-10 lin 5DIC>DIC> @@DIC> @@ ENTER INTO THE ’PEARLITE’ REGION THE PHASES ’BCC’ AND ’CEM’ AND SPECIFY

DIC> @@ THAT THEY WILL BE PRESENT IN THE FORM OF A ’LAMELLAR AGGREGATE. SET THEIRDIC> @@ STATUS TO ’ACTIVE’. A LOT OF QUESTIONS FOLLOWS CONCERNING THE VALUES OFDIC> @@ THE PARAMETERS PRESENT IN THE PEARLITE GROWTH MODEL SUCH AS SURFACEDIC> @@ TENSION, OPTIMUM GROWTH RATE FACTOR, BOUNDARY DIFFUSION COEFFICIENTS.DIC> @@ CARBON(C) IS TREATED IN A SPECIAL WAY INSIDE THE PROGRAM, IF AUTOMATICDIC> @@ IS ENTERED THE DIFFUSION OF C IS CALCULATED ACCORDING TO AN EQUATIONDIC> @@ FOR MIXED BOUNDARY AND VOLUME DIFFUSION. YOU MAY CHOOSE BETWEENDIC> @@ MANUAL OR AUTOMATIC START VALUES FOR ALL VARIABLES EXCEPT THE GROWTHDIC> @@ RATE, LET US TRY 1E-6DIC> @@DIC> @@ FOR MORE INFORMATION ABOUT THE PEARLITE GROWTH MODEL CONSULTDIC> @@ B. JÖNSSON: INTERNAL REPORT, TRITA-MAC-0478, DIVISION OFDIC> @@ PHYSICAL METALLURGY, ROYAL INSTITUTE OF TECHNOLOGY, S-10044DIC> @@ STOCKHOLM, SWEDEN, 1992.DIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: activeREGION NAME : /PEARLITE/: pearlitePHASE TYPE /MATRIX/: lam

Eutectiod reaction is "GAMMA" ==> "ALPHA" + "BETA"

Enter name of "ALPHA" phase /BCC_A2/: bcc_a2 Enter name of "BETA" phase /CEMENTITE/: cementite Enter name of "GAMMA" phase /FCC_A1/: fcc_a1 Enter "ALPHA"/"BETA" surface tensionLOW TIME LIMIT /0/: 0 Surface tension(T,P,TIME)= 1;HIGH TIME LIMIT /*/: 1000ANY MORE RANGES /N/: N Enter "ALPHA"/"GAMMA" surface tensionLOW TIME LIMIT /0/: 0 Surface tension(T,P,TIME)= 1;HIGH TIME LIMIT /*/: 1000ANY MORE RANGES /N/: N Enter "BETA"/"GAMMA" surface tensionLOW TIME LIMIT /0/: 0 Surface tension(T,P,TIME)= 1;HIGH TIME LIMIT /*/: 1000ANY MORE RANGES /N/: N Optimum growth condition factor /2/: 2 Name of dependent element /FE/: fe INPUT OF DIFFUSION DATA Growth model (VOLUME/BOUNDARY/KIRKALDY) for element C /BOUNDARY/: boundary DF(C) = /value/AUTOMATIC/MIXED/: auto Growth model (VOLUME/BOUNDARY/KIRKALDY) for element MN /BOUNDARY/: boundary DF(MN) = /value/MIXED/: 5.4e-14 DQ(MN): 155000 Automatic start values for the S0 determination /Y/: Y Growth rate V: 1E-6 Automatic start values on other variables /Y/: YDIC>DIC> @@DIC> @@ INITIATE THE COMPOSITION RECORDS FOR THE ’PEARLITE’DIC> @@DIC> enter-compositionREGION NAME : /PEARLITE/: pearliteDIC>DIC> @@DIC> @@ WE WILL NOW CONTINUE BY DEFINING A MATRIX PHASE INTO WHICH THE PEARLITEDIC> @@ WILL GROW. START BY ENTERING A REGION NAME, LET US CALL IT ’AUSTENITE’DIC> @@DIC> enter-region austeniteATTACH TO REGION NAMED /PEARLITE/:ATTACHED TO THE RIGHT OF PEARLITE /YES/:DIC> @@DIC> @@ SPECIFY WHAT PHASE ’FCC’ WILL BE PRESENT IN THE ’AUSTENITE’ REGIONDIC> @@ AND WHAT TYPE OF PHASE ’MATRIX’ IT IS AND ITS INITIAL STATE ’ACTIVE’DIC> @@DIC> enter-phase act austenite matrix fccDIC>DIC> @@DIC> @@ WE ALSO NEED TO HAVE A SPATIAL GRID IN THE ’AUSTENITE’ REGION.DIC> @@ CHOSE SIZE ’4E-5’ GRIDTYPE ’GEOMETRICAL’, ’30’ GRIDPOINTS AND ’1.5’

DIC> @@ AS VALUE FOR THE GEOMETRICAL FACTOR OF THE GRID.DIC> @@DIC> enter-grid austenite 4e-5 geo 30 1.5DIC>DIC>DIC>DIC> @@DIC> @@ ENTER INITIAL CONCENTRATION PROFILES IN THE ’FCC’ PHASE OF THEDIC> @@ ’AUSTENITE’ REGION. CONCENTRATIONS MUST BE GIVEN IN Y-FRACTIONS.DIC> @@DIC> enter-compositionREGION NAME : /AUSTENITE/: austenitePHASE NAME: /FCC_A1/: fccDEPENDENT COMPONENT ? /MN/: feCOMPOSITION TYPE /MOLE_FRACTION/: site-fraction PROFILE FOR MNTYPE /LINEAR/: lin 9.29232973E-3 9.29232973E-3 PROFILE FOR CTYPE /LINEAR/: lin 2.3384332E-2 2.3384332E-2DIC>DIC> @@DIC> @@ WE ARE NOW FINNISHED WHITH THE MATRIX PHASEDIC> @@DIC>DIC> @@DIC> @@ SPECIFY A SPHERICAL ’2’ GEOMETRYDIC> @@DIC> enter-geo 2DIC>DIC> @@DIC> @@ SET THE SIMULATION TIMEDIC> @@DIC> set-simulation-timeEND TIME FOR INTEGRATION /.1/: 5AUTOMATIC TIMESTEP CONTROL /YES/: YESMAX TIMESTEP DURING INTEGRATION /.5/: 0.1INITIAL TIMESTEP : /1E-07/:SMALLEST ACCEPTABLE TIMESTEP : /1E-07/:DIC>DIC> @@DIC> @@ SAVE THE SETUP ON A NEW STORE FILE AND EXITDIC> @@DIC> save exe1 YDIC>DIC> set-inter --OK---DIC>DIC> CPU time 4 seconds


SYS:SYS:SYS:SYS:SYS:SYS: @@ exe1_run.DCMSYS:SYS: @@SYS: @@ FILE FOR RUNNING EXAMPLE e1SYS: @@SYS:SYS: @@SYS: @@ ENTER THE DICTRA MONITORSYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> @@DIC> @@ READ SETUP FROM FILEDIC> @@DIC> read exe1 OKDIC>DIC> @@DIC> @@ START THE SIMULATIONDIC> @@DIC> simulate Automatic start values will be set Automatic start values will be set Old start values kept Automatic start values will be set Trying old scheme 4 Automatic start values will be set Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: C = .0233843320030518 FE = .990707670399292 MN = .0092923297312127 TOTAL SIZE OF SYSTEM: 2.68092626329E-13 [m^3] U-FRACTION IN SYSTEM: C = .0233843320030518 FE = .990707670399292 MN = .0092923297312127 TOTAL SIZE OF SYSTEM: 2.68092626329E-13 [m^3] 17 GRIDPOINT(S) ADDED TO CELL #1 REGION: AUSTENITE

TIME = 0.10000000E-06 DT = 0.10000000E-06 SUM OF SQUARES = 0.0000000 CELL # 1 VELOCITY AT INTERFACE # 2 IS 0.76465982E-05 AND 0.76465982E-05 POSITION OF INTERFACE PEARLITE / AUSTENITE IS 0.50076466E-09 U-FRACTION IN SYSTEM: C = .0233843320030518 FE = .990707670399294 MN = .00929232973121272 TOTAL SIZE OF SYSTEM: 2.68092626329E-13 [m^3]

10 GRIDPOINT(S) REMOVED FROM CELL #1 REGION: AUSTENITE

CPU time used in timestep 0 seconds 4 GRIDPOINT(S) ADDED TO CELL #1 REGION: AUSTENITE

TIME = 0.10010000E-03 DT = 0.10000000E-03 SUM OF SQUARES = 0.0000000 CELL # 1 VELOCITY AT INTERFACE # 2 IS 0.76468335E-05 AND 0.76468335E-05 POSITION OF INTERFACE PEARLITE / AUSTENITE IS 0.12654480E-08 U-FRACTION IN SYSTEM: C = .0233843320030518 FE = .990707670399295 MN = .00929232973121272 TOTAL SIZE OF SYSTEM: 2.68092626329E-13 [m^3]

CPU time used in timestep 0 seconds 1 GRIDPOINT(S) REMOVED FROM CELL# 1 REGION # 1 : : :

:


TIME = 4.6362673 DT = 0.10000000 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = .0233843320030519 FE = .990707670399277 MN = .00929232973122967 TOTAL SIZE OF SYSTEM: 2.67724207497E-13 [m^3]








TIME = 5.0000000 DT = 0.63732725E-01 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = .0233843320030519 FE = .990707670399277 MN = .00929232973122967 TOTAL SIZE OF SYSTEM: 2.67724207497E-13 [m^3]

MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE DELETING TIME-RECORD FOR TIME 3.2528198 DELETING TIME-RECORD FOR TIME 3.3262573 DELETING TIME-RECORD FOR TIME 3.3262673 DELETING TIME-RECORD FOR TIME 3.3362673 DELETING TIME-RECORD FOR TIME 3.4362673 DELETING TIME-RECORD FOR TIME 3.5362673 DELETING TIME-RECORD FOR TIME 3.6362673 DELETING TIME-RECORD FOR TIME 3.7362673 DELETING TIME-RECORD FOR TIME 3.8362673 DELETING TIME-RECORD FOR TIME 3.9362673 DELETING TIME-RECORD FOR TIME 4.0362673 DELETING TIME-RECORD FOR TIME 4.1362673 DELETING TIME-RECORD FOR TIME 4.2362673 DELETING TIME-RECORD FOR TIME 4.3362673 DELETING TIME-RECORD FOR TIME 4.4362673 DELETING TIME-RECORD FOR TIME 4.5362673 DELETING TIME-RECORD FOR TIME 4.6362673 DELETING TIME-RECORD FOR TIME 4.7362673 DELETING TIME-RECORD FOR TIME 4.8362673



SYS:

SYS:SYS:SYS:SYS: @@ exe1_plot.DCMSYS:SYS: @@SYS: @@ FILE FOR GENERATING GRAPHICAL OUTPUTSYS: @@SYS:SYS: @@SYS: @@ GO TO THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exe1 OKDIC>DIC> @@DIC> @@ GO TO THE POST PROCESSORDIC> @@DIC> post


POST-1:POST-1: @@POST-1: @@ PLOT THE TEMPERATURE AS FUNCTION OF TIME.POST-1: @@POST-1: s-d-a x time INFO: Time is set as independent variablePOST-1: s-d-a y tPOST-1: s-p-c interface firstPOST-1:POST-1: plot SCREEN

POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: @@POST-1: @@ NOW LETS PLOT THE FRACTION OF PEARLITE VS. TIME.POST-1: @@POST-1: s-d-a y ivv(pearlite)POST-1:POST-1: plot SCREEN

POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: @@POST-1: @@ THE LAMELLAR SPACING AS FUNCTION OF TIME.POST-1: @@POST-1: s-d-aAXIS (X, Y OR Z) : yVARIABLE : lamellar-spIN REGION: /*/: pearlitePOST-1:POST-1: s-p-c

CONDITION /INTEGRAL/: interfaceINTERFACE : pearliteUPPER OR LOWER INTERFACE OF REGION PEARLITE#1 /LOWER/: upperPOST-1:POST-1: plot SCREEN

POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: @@POST-1: @@ LET’S LOOK AT THE LAMELLAR SPACING VS. TEMPERATURE INSTEAD.POST-1: @@POST-1: s-d-a x tPOST-1:POST-1: s-p-c interface pearlite upperPOST-1:POST-1: plot SCREEN

POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: @@POST-1: @@ AND THE C COMPOSITION IN THE FERRITE VS. TEMP.POST-1: @@POST-1: s-d-a y w(bcc,c)POST-1:POST-1:POST-1: plot SCREEN

POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: @@POST-1: @@ FINALLY, LETS LOOK AT THE VELOCITY OF THE INTERFACE VS. TEMP.POST-1: @@POST-1: s-d-a y tPOST-1: s-d-a x velocityINTERFACE : pearliteUPPER OR LOWER INTERFACE OF REGION PEARLITE#1 /LOWER/: upperPOST-1: set-ax-ty x logPOST-1: s-s-s x n 1e-6 1e-4POST-1:POST-1: plot SCREEN

POST-1:POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1:POST-1: set-inter --OK---POST-1: CPU time 1 seconds


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Matrix

α

β

r = 1.5 rp

_

Moving phase interfacewith α and β in local equilibrium.

interfacial energy contribution for α- phase

Equilibrium as defined by the average composition inthe system.

interfacial energy contribution for α- phase

Coarsening

2σV r _ m2σV

rm

p

r = 0.228 µmp

FCC

6M C

Coarsening of a 6M C precipitate in an Fe-Mo-C alloy

T = 1173K

Example f1


SYS:SYS:SYS:SYS: @@---------------------------------------------------------------------SYS: @@ SETUP FILE FOR CALCULATING THE OSTWALD-RIPENING OF A SPHERICAL MO6CSYS: @@ CARBIDE IN AN AUSTENITE MATRIX.SYS: @@---------------------------------------------------------------------SYS:SYS:SYS: @@SYS: @@ RETRIEVE DATA FROM DATABASESYS: @@SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7: switch tcfe7TDB_TCFE7: def-sys fe mo c FE MO C DEFINEDTDB_TCFE7: rej ph * all GAS:G LIQUID:L BCC_A2 FCC_A1 HCP_A3 DIAMOND_FCC_A4 GRAPHITE CEMENTITE M23C6 M7C3 M6C M5C2 M3C2 MC_ETA MC_SHP KSI_CARBIDE A1_KAPPA KAPPA Z_PHASE FE4N_LP1 FECN_CHI SIGMA MU_PHASE P_PHASE R_PHASE CHI_A12 LAVES_PHASE_C14 REJECTEDTDB_TCFE7: res ph fcc m6c FCC_A1 M6C RESTOREDTDB_TCFE7: get REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’ ’P. Gustafson, Scan. J. Metall., 14 (1985), 259-267; TRITA 0237 (1984); C -FE’ ’J-O. Andersson, Calphad, 12 (1988), 1-8; TRITA 0317 (1986); C-MO’ ’A. Fernandez Guillermet, Calphad, 6 (1982), 127-140; (sigma phase revised 1986); TRITA-MAC 200 (1982); FE-MO’ ’J-O. Andersson, Calphad, 12 (1988), 9-23; TRITA 0321 (1986); C-FE-MO’ ’X.-G. Lu, M. Selleby and B. Sundman, CALPHAD, Vol. 29, 2005, pp. 68-89; Molar volumes’ ’X.-G. Lu, Thermo-Calc Software AB, Sweden,2006; Molar volumes’ ’A. Markstrom, Swerea KIMAB, Sweden; Molar volumes’ ’S. Nagakura (1968), Transactions of the Iron and Steel Institute of Japan, Vol.8, pp. 265-294; Molar volumes’ ’Kupalova, IK and Pavlova, VI (988); High speed steels: Physical Properties, Prop. Data Update, 2, 67-78; Molar volumes’ -OK-TDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ SWITCH TO MOBILITY DATABASE TO RETRIEVE MOBILITY DATATDB_TCFE7: @@TDB_TCFE7: app Use one of these databases

TCFE7 = TCS Steels/Fe-Alloys Database v7.0 TCFE6 = TCS Steels/Fe-Alloys Database v6.2

TCFE5 = TCS Steels/Fe-Alloys Database v5.0 TCFE4 = TCS Steels/Fe-Alloys Database v4.1 TCFE3 = TCS Steels/Fe-Alloys Database v3.1 TCFE2 = TCS Steels/Fe-Alloys Database v2.1 TCFE1 = TCS Steels/Fe-Alloys Database v1.0 TCNI6 = TCS Ni-Alloys Database v6.0 TCNI5 = TCS Ni-Alloys Database v5.1 TCNI4 = TCS Ni-Alloys Database v4.0 TCNI1 = TCS Ni-Alloys Database v1.3 TCAL2 = TCS Al-Alloys Database v2.1 TCAL1 = TCS Al-Alloys Database v1.2 TCMG2 = TCS Mg-Alloys Database v2.0 TCMG1 = TCS Mg-Alloys Database v1.1 SSOL5 = SGTE Alloy Solutions Database v5.0 SSOL4 = SGTE Alloy Solutions Database v4.9f SSOL2 = SGTE Alloy Solutions Database v2.1 SSUB5 = SGTE Substances Database v5.1 SSUB4 = SGTE Substances Database v4.1 SSUB3 = SGTE Substances Database v3.3 SSUB2 = SGTE Substances Database v2.2 SNOB3 = SGTE Nobel Metal Alloys Database v3.1 SNOB1 = SGTE Nobel Metal Alloys Database v1.2 STBC2 = SGTE Thermal Barrier Coating TDB v2.2 STBC1 = SGTE Thermal Barrier Coating TDB v1.1 SALT1 = SGTE Molten Salts Database v1.2 SNUX6 = SGTE In-Vessel Nuclear Oxide TDB v6.2 SEMC2 = TC Semi-Conductors Database v2.1 SLAG3 = TCS Fe-containing Slag Database v3.2 SLAG2 = TCS Fe-containing Slag Database v2.2 SLAG1 = TCS Fe-containing Slag Database v1.2 TCOX5 = TCS Metal Oxide Solutions Database v5.1 TCOX4 = TCS Metal Oxide Solutions Database v4.1 ION3 = TCS Ionic Solutions Database v3.0 ION2 = TCS Ionic Solutions Database v2.6 ION1 = TCS Ionic Solutions Database v1.5 NOX2 = NPL Oxide Solutions Database v2.1 NSLD2 = NPL Solder Alloys Database v2.3 TCSLD1 = TCS Solder Alloys Database v1.1 TCMP2 = TCS Materials Processing Database v2.5 TCES1 = TCS Combustion/Sintering Database v1.1 TCSC1 = TCS Super Conductor Database v1.0 TCFC1 = TCS SOFC Database v1.0 TCNF2 = TCS Nuclear Fuels Database v2.1b NUMT2 = TCS Nuclear Materials Database v2.1 NUOX4 = TCS Nuclear Oxides Database v4.2 NUTO1 = TCS U-Zr-Si Ternary Oxides TDB v1.1 NUTA1 = TCS Ag-Cd-In Ternary Alloys TDB v1.1 NUCL10 = ThermoData NUCLEA Alloys-oxides TDB v10.2 MEPH11 = ThermoData MEPHISTA Nuclear Fuels TDB v11 TTNI8 = TT Ni-Alloys Database v8.3 TTNI7 = TT Ni-Alloys Database v7.4 TTNI6 = TT Ni-Alloys Database v6.3 TTNI5 = TT Ni-Alloys Database v5.2 TTNF5 = TT NiFe-Alloys Database v5.0 TTTI3 = TT Ti-Alloys Database v3.1 TTTI2 = TT Ti-Alloys Database v2.1 TTTIAL = TT TiAl-Alloys Database v1.1 TTAL8 = TT Al-Alloys Database v8.1 TTAL7 = TT Al-Alloys Database v7.1 TTAL6 = TT Al-Alloys Database v6.1 TTAL5 = TT Al-Alloys Database v5.1 TTAL4 = TT Al-Alloys Database v4.1 TTAL3 = TT Al-Alloys Database v3.1 TTMG5 = TT Mg-Alloys Database v5.1 TTMG4 = TT Mg-Alloys Database v4.2 TTMG3 = TT Mg-Alloys Database v3.1 TTMG2 = TT Mg-Alloys Database v2.1 TTZR1 = TT Zr-Alloys Database v1.1 TCAQ2 = TCS Aqueous Solution Database v2.7 AQS2 = TGG Aqueous Solution Database v2.5 GCE2 = TGG Geochemical/Environmental TDB v2.3 CCC1 = CCT Cemented Carbides Database v1.0 PURE5 = SGTE Unary (Pure Elements) TDB v5.1 PSUB = TCS Public Pure Substances TDB v1.2

PBIN = TCS Public Binary Alloys TDB v1.2 PTERN = TCS Public Ternary Alloys TDB v1.3 PKP = Kaufman Binary Alloys TDB v1.1 PCHAT = Chatenay-Malabry Binary Alloys TDB v1.1 PG35 = G35 Binary Semi-Conductors TDB v1.2 PION = TCS Public Ionic Solutions TDB v1.1 PAQ2 = TCS Public Aqueous Soln (SIT) TDB v2.4 PAQS2 = TCS Public Aqueous Soln (HKF) TDB v2.4 PGEO = Saxena Pure Minerals Database v1.2 MOB2 = TCS Alloys Mobility Database v2.4 MOB1 = TCS Alloys Mobility Database v1.3 MOBFE1 = TCS Steels/Fe-Alloys Mobility Database v1.0 MOBFE2 = TCS Steels/Fe-Alloys Mobility Database v2.0 MOBNI2 = TCS Ni-Alloys Mobility Database v2.4 MOBNI1 = TCS Ni-Alloys Mobility Database v1.0 MOBAL3 = TCS Al-Alloys Mobility Database v3.0 MOBAL2 = TCS Al-Alloys Mobility Database v2.0 MOBAL1 = TCS Al-Alloys Mobility Database v1.0 MOBTI1 = TCS Ti-Alloys Mobility Database v1.0 BISH = Bishop Dilute Al-Alloys MDB v1.0 OIKA = Oikawa Dilute Fe-Alloys MDB v1.0 PFRIB = Fridberg Dilute Fe-Alloys MDB v1.0 USER = User defined Database



VA DEFINEDAPP: def-sys fe mo c FE MO C DEFINEDAPP: rej ph * all BCC_A2 CEMENTITE FCC_A1 FE4N_LP1 HCP_A3 LIQUID:L REJECTEDAPP: res ph fcc m6c *** M6C INPUT IGNORED FCC_A1 RESTOREDAPP: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’This parameter has not been assessed’ ’J. Agren: Scripta Met. 20(1986)1507-1510; C diff in fcc C-Fe’ ’B. Jönsson: Scand. J. Metall. 23(1994)201-208; Fe and Ni diffusion fcc Fe -Ni’ ’H. Oikawa, Tech. Rept. Tohoku Univ., 48(1983)7.; Impurity diffusion of Mo in fcc Fe.’ -OK-APP:APP:APP: @@APP: @@ ENTER THE DICTRA MONITORAPP: @@APP: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINED *** ENTERING M6C AS A DIFFUSION NONE PHASEDIC>DIC> @@DIC> @@ ENTER GLOBAL CONDITION TDIC> @@DIC> s-cond glob t 0 1173; * N

DIC>

DIC> @@DIC> @@ ENTER REGIONS part AND ausDIC> @@DIC> enter-regionREGION NAME : partDIC> enter-region ausATTACH TO REGION NAMED /PART/:ATTACHED TO THE RIGHT OF PART /YES/:DIC> @@DIC> @@ ENTER GEOMTRICAL GRIDS INTO THE REGIONSDIC> @@DIC>DIC> @@DIC> @@ THE INITIAL SIZE OF THE CARBIDE PARTICLE IS ASSUMED TO BE KNOWNDIC> @@ (IN THIS CASE WE TAKE OUR VALUE FROM NISHIZAWA ET. AL.) THEDIC> @@ AVERAGE PARTICLE SIZE IS ASSUMED TO BE 0.152E-6 METERS, WE WILL HOWEVERDIC> @@ PERFORM THE CALCULATIONS ON A MAXIMUM SIZE PARTICLE WHICH IS ASSUMED TODIC> @@ 1.5 TIMES THE AVERAGE SIZE. THE SURROUNDING AUSTENITIC MATRIX SIZE ISDIC> @@ CHOOSEN TO MAINTAIN THE AVERAGE COMPOSITION.DIC> @@DIC> enter-gridREGION NAME : /PART/: partWIDTH OF REGION /1/: 0.228E-6TYPE /LINEAR/: geoNUMBER OF POINTS /50/: 12VALUE OF R IN THE GEOMETRICAL SERIE : 0.8DIC>DIC> enter-gridREGION NAME : /AUS/: ausWIDTH OF REGION /1/: 4.53147041E-7TYPE /LINEAR/: linNUMBER OF POINTS /50/: 100DIC>DIC> @@DIC> @@ ENTER PHASES INTO REGIONSDIC> @@DIC> enter-phase active part matrix m6cDIC>DIC> enter-phase active aus matrix fcc#1DIC>DIC>DIC> @@DIC> @@ ENTER INITIAL COMPOSITIONS IN THE PHASESDIC> @@DIC> enter-compositionREGION NAME : /PART/: partPHASE NAME: /M6C/: m6cDEPENDENT COMPONENT ? /MO/: feCOMPOSITION TYPE /MOLE_FRACTION/: w-fPROFILE FOR /MO/: mo lin 6.20117E-01 6.20117E-01DIC>DIC> ent-compositionREGION NAME : /AUS/: ausPHASE NAME: /FCC_A1/: fcc#1DEPENDENT COMPONENT ? /MO/: feCOMPOSITION TYPE /MOLE_FRACTION/: w-fPROFILE FOR /C/: mo lin 1.82099E-02 1.82099E-02PROFILE FOR /MO/: c lin 2.83351E-03 2.83351E-03DIC>DIC>DIC> @@DIC> @@ SET SPHERICAL GEOMETRYDIC> @@DIC> ent-geo 2DIC>DIC> @@DIC> @@ ENTER THE SURFACE TENSION ENERGY CONTRIBUTION AS A FUNCTION OFDIC> @@ THE INTERFACE POSITION (THE RADIUS OF THE PARTICLE)DIC> @@ WE WILL ALSO ENTER THE MOLAR VOLUME OF THE PHASE CORRECTEDDIC> @@ TO BE THE MOLAR VOLUME PER SUBSTITIONAL ATOMDIC> @@ THE SURFACE TENSION IS 0.7, THE MOLAR VOLUME IS 0.71 AND THEDIC> @@ TRANSFORMATION TO MOLAR VOLUME PER SUBSTITIONAL ATOM IS 7/6DIC> @@DIC> set-surf 2*0.7*0.71*(7/6)/X;

ENTERED FUNCTION :2*.7*.71*7/6/X FOR CELL #1DIC>DIC>DIC> @@DIC> @@ ENABLE THE SIMPLIFIED MODEL THE COARSENING (OSTWALD-RIPENING)DIC> @@DIC> coarse YESDIC>DIC>DIC> @@DIC> @@ SET THE SIMULATION TIME AND VARIOUS SIMULATION PARAMETERSDIC> @@DIC> set-simulation-time 1E6AUTOMATIC TIMESTEP CONTROL /YES/:MAX TIMESTEP DURING INTEGRATION /100000/:INITIAL TIMESTEP : /1E-07/:SMALLEST ACCEPTABLE TIMESTEP : /1E-07/:DIC>DIC> @@DIC> @@ SAVE THE SETUP ON A NEW STORE FILE AND EXITDIC> @@DIC> save exf1 YDIC>DIC> set-inter --OK---DIC>DIC> CPU time 4 seconds


SYS:SYS:SYS:SYS: @@ exf1_run.DCMSYS:SYS: @@SYS: @@ READ THE SETUP FROM FILE AND START THE SIMULATIONSYS: @@SYS:SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exf1 OKDIC> sim Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set Trying old scheme 4 GENERATING STARTING VALUES FOR CELL # 1 INTERFACE # 2 DETERMINING INITIAL EQUILIBRIUM VALUES DETERMINED ACTIVITIES ACR(C) .0220500713794

Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: C = .0190652843033664 FE = .970761291162784 MO = .0292387089677228 TOTAL SIZE OF SYSTEM: 1.32376603026E-18 [m^3] U-FRACTION IN SYSTEM: C = .0190652843033664 FE = .970761291162784 MO = .0292387089677228 TOTAL SIZE OF SYSTEM: 1.32376603026E-18 [m^3] 13 GRIDPOINT(S) ADDED TO CELL #1 REGION: PART 4.26792216137383353E-019 TIME = 0.10000000E-06 DT = 0.10000000E-06 SUM OF SQUARES = 0.42679222E-18 CELL # 1 VELOCITY AT INTERFACE # 2 IS -0.35788911E-05 AND -0.35788911E-05 POSITION OF INTERFACE PART / AUS IS 0.22799964E-06 U-FRACTION IN SYSTEM: C = .0190656979904447 FE = .970759618266669 MO = .029240381863838 TOTAL SIZE OF SYSTEM: 1.32375979656E-18 [m^3]

CPU time used in timestep 2 seconds 4 GRIDPOINT(S) ADDED TO CELL #1 REGION: PART SWITCHING ACTIVITIES FOR INTERFACE #2, CELL #1 FROM: C TO: MO

TIME = 0.13425812E-05 DT = 0.12425812E-05 SUM OF SQUARES = 0.93156405E-17 CELL # 1 VELOCITY AT INTERFACE # 2 IS -0.51193036E-08 AND -0.51193036E-08 POSITION OF INTERFACE PART / AUS IS 0.22799964E-06 U-FRACTION IN SYSTEM: C = .0190661090719983 FE = .970759599123785 MO = .0292404010067222 TOTAL SIZE OF SYSTEM: 1.32375968576E-18 [m^3]

CPU time used in timestep 2 seconds 2 GRIDPOINT(S) ADDED TO CELL #1 REGION: PART 2.91048582473512219E-020 TIME = 0.38277435E-05 DT = 0.24851623E-05 SUM OF SQUARES = 0.29104858E-19 CELL # 1 VELOCITY AT INTERFACE # 2 IS -0.76127132E-09 AND -0.76127132E-09 POSITION OF INTERFACE PART / AUS IS 0.22799963E-06 U-FRACTION IN SYSTEM: C = .01906655290048 FE = .970759593805165 MO = .0292404063253425 : : :

: MO = .029293974303783 TOTAL SIZE OF SYSTEM: 2.27331018405E-18 [m^3]

CPU time used in timestep 2 seconds 1.74839252090917327E-016 TIME = 1000000.0 DT = 29220.946 SUM OF SQUARES = 0.17483925E-15 CELL # 1 VELOCITY AT INTERFACE # 2 IS 0.38948601E-13 AND 0.38948601E-13 POSITION OF INTERFACE PART / AUS IS 0.27417249E-06 U-FRACTION IN SYSTEM: C = .0195444578545791 FE = .970707283730112 MO = .029292716400395 TOTAL SIZE OF SYSTEM: 2.30185700858E-18 [m^3]

MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE DELETING TIME-RECORD FOR TIME 0.0000000 DELETING TIME-RECORD FOR TIME 0.10000000E-06 DELETING TIME-RECORD FOR TIME 0.13425812E-05 DELETING TIME-RECORD FOR TIME 0.38277435E-05 DELETING TIME-RECORD FOR TIME 0.87980681E-05 DELETING TIME-RECORD FOR TIME 0.18738717E-04 DELETING TIME-RECORD FOR TIME 0.38620016E-04 DELETING TIME-RECORD FOR TIME 0.78382613E-04 DELETING TIME-RECORD FOR TIME 0.15790781E-03 DELETING TIME-RECORD FOR TIME 0.31695819E-03 DELETING TIME-RECORD FOR TIME 0.63505897E-03 DELETING TIME-RECORD FOR TIME 0.12712605E-02 DELETING TIME-RECORD FOR TIME 0.25436636E-02 DELETING TIME-RECORD FOR TIME 0.50884698E-02 DELETING TIME-RECORD FOR TIME 0.10178082E-01 DELETING TIME-RECORD FOR TIME 0.20357307E-01 DELETING TIME-RECORD FOR TIME 0.40715757E-01 DELETING TIME-RECORD FOR TIME 0.81432656E-01 DELETING TIME-RECORD FOR TIME 0.16286645 DELETING TIME-RECORD FOR TIME 0.32573405 DELETING TIME-RECORD FOR TIME 0.65146925 DELETING TIME-RECORD FOR TIME 1.3029396 DELETING TIME-RECORD FOR TIME 2.6058804 DELETING TIME-RECORD FOR TIME 5.2117620 DELETING TIME-RECORD FOR TIME 10.423525 DELETING TIME-RECORD FOR TIME 20.847051 DELETING TIME-RECORD FOR TIME 41.694104 DELETING TIME-RECORD FOR TIME 83.388209 DELETING TIME-RECORD FOR TIME 166.77642 DELETING TIME-RECORD FOR TIME 333.55284 DELETING TIME-RECORD FOR TIME 667.10568 DELETING TIME-RECORD FOR TIME 1334.2114 DELETING TIME-RECORD FOR TIME 2668.4227 DELETING TIME-RECORD FOR TIME 5336.8454 DELETING TIME-RECORD FOR TIME 10673.691 DELETING TIME-RECORD FOR TIME 21347.382 DELETING TIME-RECORD FOR TIME 42694.763 DELETING TIME-RECORD FOR TIME 85389.527 DELETING TIME-RECORD FOR TIME 170779.05 DELETING TIME-RECORD FOR TIME 270779.05 DELETING TIME-RECORD FOR TIME 370779.05 DELETING TIME-RECORD FOR TIME 470779.05 DELETING TIME-RECORD FOR TIME 570779.05 DELETING TIME-RECORD FOR TIME 670779.05 DELETING TIME-RECORD FOR TIME 770779.05 DELETING TIME-RECORD FOR TIME 870779.05

KEEPING TIME-RECORD FOR TIME 970779.05 AND FOR TIME 1000000.0 WORKSPACE RECLAIMEDDIC>DIC>DIC> set-inter --OK---DIC>DIC> CPU time 123 seconds


SYS:

SYS:SYS: @@ exf1_plot.DCMSYS:SYS: @@SYS: @@ FILE FOR GENERATING GRAPHICAL OUTPUT FOR EXAMPLE f1SYS: @@SYS:SYS: @@SYS: @@ GO TO THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exf1 OKDIC>DIC> @@DIC> @@ GO TO THE POST PROCESSORDIC> @@DIC> post


POST-1:POST-1: @@POST-1: @@ WE WILL NOW PLOT THE AVERAGE PARTICLE SIZE CUBED AS THIS ASSUMEDPOST-1: @@ TO SCALE LINEARLY WITH TIME, WE MUST THEN ENTER A FUNCTION TO BEPOST-1: @@ ABLE TO ACCESS THIS QUANTITYPOST-1: @@ WE ALSO WANT TO PLOT THIS QUANTITY VERSUS TIME IN HOURS SO WILLPOST-1: @@ ENTER A FUNCTION FOR THISPOST-1: @@POST-1: enter-symbol func rr3=(poi(part,u)/1.5)**3;POST-1: enter-symbol func hours=time/3600;POST-1: s-d-a x hoursPOST-1: s-d-a y rr3POST-1:POST-1: @@POST-1: @@ AS WE ARE PLOTTING FUNCTIONS ON BOTH AXIS WE MUST EXPLICITLYPOST-1: @@ DEFINE THE INDEPENDENT VARIABLE AND THE PLOT CONDITIONPOST-1: @@POST-1: s-ind timePOST-1: s-p-c interINTERFACE : part upperPOST-1:POST-1:POST-1: set-axis-text-status x nAXIS TEXT : Time (hours)POST-1:POST-1: @@POST-1: @@ THIS FAIRLY CRYPTICAL AXIS TEXT WILL GIVE A NICE NOTATION FORPOST-1: @@ THE AVERAGE RADIUS CUBED ONCE THE PLOT IS PRINTED. FOR MOREPOST-1: @@ INFORMATION ON TEXT MANIPULATION IN THE POST PROCESSOR THE READERPOST-1: @@ IS REFERRED TO THE SECTION ON DATAPLOT GRAPHICAL LANGUAGE IN THEPOST-1: @@ THERMO-CALC USERS GUIDE.POST-1: @@POST-1:POST-1:POST-1: set-axis-text-status y nAXIS TEXT : ^CCrm ^UP3$ (m^UP3$)POST-1:POST-1:POST-1: @@

POST-1: @@ WE ALSO WANT TO COMPARE WITH EXPERIMENTAL DATA FROM NISHIZAWA ET AL.POST-1: @@ TRANS. JPN. INST. MET. VOL. 22 1981 PP. 733-742.POST-1: @@POST-1:POST-1: app y exf1PROLOGUE NUMBER: /0/: 0DATASET NUMBER(s): /-1/: 1POST-1:POST-1: s-s-s y n 0 6e-21POST-1:POST-1: @@POST-1: @@ SET TITLE ON DIAGRAMPOST-1: @@POST-1: set-title Figure f1.1POST-1:POST-1: plot SCREEN

POST-1:POST-1:@?<_hit_return_to_continue_>POST-1: @@POST-1: @@ THE DIFFENCE BETWEEN THE CALCULATION AND THE EQUATION USED BYPOST-1: @@ NISHIZAWA ET AL IS MAINLY DUE TO DIFFERENT THERMODYNAMIC DESCRIPTIONSPOST-1: @@ AND DIFFERENT DIFFUSIVITIES.POST-1: @@POST-1:POST-1: set-inter --OK---POST-1: CPU time 1 seconds


0

1

2

3

4

5

6

10-21

r̄ 3 (

m3 )

0 50 100 150 200 250

Time (hours)

Mo6C 1173K

Nishizawa eq.

DICTRA (2014-06-04:18.32.10) :Figure f1.1UPPER INTERFACE OF REGION "PART#1"

CELL #1

Kinetic data

-16

-15

-14

-13

-12

-11

-10

-9

-8

log(

DF

eN

iNi /

[m2 s

-1] )

+ M

0 0.2 0.4 0.6 0.8 1.0

xNi

1356 oC

1315 oC

1258 oC

1200 oC

1136 oC

M=4

M=3

M=2

M=1

M=0

Experimental

data

Parrot

Poly

Thermodynamic

description

500

600

700

800

900

1000

1100

1200

1300

1400

Tem

pera

ture

K

0 0.2 0.4 0.6 0.8 1.0

Mole fraction CuAl

Research Normal user

- activity meassurements

- enthalpy meassurements

- cp meassurements

- etc.

DICTRAMobility

database

Thermodatabase

Kineticdescription

Experimental

data

- tracer diffusivities

- chemical diffusivities

- etc.

- phase diagram data

Example g1

Checking diffusivities in an Fe-Ni alloy

-16

-15

-14

-13

-12

-11

-10

-9

-8

log(

DF

eN

iNi /

[m2 s

-1] )

+ M

0 0.2 0.4 0.6 0.8 1.0

xNi

1356 oC

1315 oC

1258 oC

1200 oC

1136 oC

M=4

M=3

M=2

M=1

M=0


SYS:

SYS:SYS: @@ exg1_setup.DCMSYS:SYS: @@-----------------------------------------------------------------SYS: @@ FILE FOR CHECKING MOBILITIES AND DIFFUSIVITIES IN AN Fe-Ni ALLOYSYS: @@ ----------------------------------------------------------------SYS:SYS: @@SYS: @@ WE START BY GOING TO THE DATABASE MODULE.SYS: @@SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ SELECT DATABASE FOR THERMODYNAMIC DATATDB_TCFE7: @@TDB_TCFE7: sw tcfe7TDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ DEFINE WHAT SYSTEM WE WANT TO WORK WITHTDB_TCFE7: @@TDB_TCFE7: def-sys fe ni FE NI DEFINEDTDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ EXCLUDE THE THERMODYNAMIC DATA FOR THE PHASES THAT IS NOT NEEDEDTDB_TCFE7: @@TDB_TCFE7: rej ph * all LIQUID:L BCC_A2 FCC_A1 HCP_A3 A1_KAPPA KAPPA LAVES_PHASE_C14 NBNI3 NI3TI REJECTEDTDB_TCFE7: res ph fcc FCC_A1 RESTOREDTDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ RETRIEVE DATA FROM DATABASE FILETDB_TCFE7: @@TDB_TCFE7: get REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’ ’A. Dinsdale, T. Chart, MTDS NPL, unpublished work (1986); FE-NI’ ’X.-G. Lu, M. Selleby and B. Sundman, CALPHAD, Vol. 29, 2005, pp. 68-89; Molar volumes’ ’X.-G. Lu, Thermo-Calc Software AB, Sweden,2006; Molar volumes’ -OK-TDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ MOBILITY/DIFFUSIVITY DATA ARE STORED ON A SEPARATE DATABASE FILE.TDB_TCFE7: @@ SWITCH TO MOBILITY DATABASE TO RETRIEVE DATATDB_TCFE7: @@TDB_TCFE7: app

Use one of these databases

TCFE7 = TCS Steels/Fe-Alloys Database v7.0 TCFE6 = TCS Steels/Fe-Alloys Database v6.2 TCFE5 = TCS Steels/Fe-Alloys Database v5.0 TCFE4 = TCS Steels/Fe-Alloys Database v4.1 TCFE3 = TCS Steels/Fe-Alloys Database v3.1 TCFE2 = TCS Steels/Fe-Alloys Database v2.1 TCFE1 = TCS Steels/Fe-Alloys Database v1.0 TCNI6 = TCS Ni-Alloys Database v6.0 TCNI5 = TCS Ni-Alloys Database v5.1 TCNI4 = TCS Ni-Alloys Database v4.0 TCNI1 = TCS Ni-Alloys Database v1.3 TCAL2 = TCS Al-Alloys Database v2.1 TCAL1 = TCS Al-Alloys Database v1.2 TCMG2 = TCS Mg-Alloys Database v2.0 TCMG1 = TCS Mg-Alloys Database v1.1 SSOL5 = SGTE Alloy Solutions Database v5.0 SSOL4 = SGTE Alloy Solutions Database v4.9f SSOL2 = SGTE Alloy Solutions Database v2.1 SSUB5 = SGTE Substances Database v5.1 SSUB4 = SGTE Substances Database v4.1 SSUB3 = SGTE Substances Database v3.3 SSUB2 = SGTE Substances Database v2.2 SNOB3 = SGTE Nobel Metal Alloys Database v3.1 SNOB1 = SGTE Nobel Metal Alloys Database v1.2 STBC2 = SGTE Thermal Barrier Coating TDB v2.2 STBC1 = SGTE Thermal Barrier Coating TDB v1.1 SALT1 = SGTE Molten Salts Database v1.2 SNUX6 = SGTE In-Vessel Nuclear Oxide TDB v6.2 SEMC2 = TC Semi-Conductors Database v2.1 SLAG3 = TCS Fe-containing Slag Database v3.2 SLAG2 = TCS Fe-containing Slag Database v2.2 SLAG1 = TCS Fe-containing Slag Database v1.2 TCOX5 = TCS Metal Oxide Solutions Database v5.1 TCOX4 = TCS Metal Oxide Solutions Database v4.1 ION3 = TCS Ionic Solutions Database v3.0 ION2 = TCS Ionic Solutions Database v2.6 ION1 = TCS Ionic Solutions Database v1.5 NOX2 = NPL Oxide Solutions Database v2.1 NSLD2 = NPL Solder Alloys Database v2.3 TCSLD1 = TCS Solder Alloys Database v1.1 TCMP2 = TCS Materials Processing Database v2.5 TCES1 = TCS Combustion/Sintering Database v1.1 TCSC1 = TCS Super Conductor Database v1.0 TCFC1 = TCS SOFC Database v1.0 TCNF2 = TCS Nuclear Fuels Database v2.1b NUMT2 = TCS Nuclear Materials Database v2.1 NUOX4 = TCS Nuclear Oxides Database v4.2 NUTO1 = TCS U-Zr-Si Ternary Oxides TDB v1.1 NUTA1 = TCS Ag-Cd-In Ternary Alloys TDB v1.1 NUCL10 = ThermoData NUCLEA Alloys-oxides TDB v10.2 MEPH11 = ThermoData MEPHISTA Nuclear Fuels TDB v11 TTNI8 = TT Ni-Alloys Database v8.3 TTNI7 = TT Ni-Alloys Database v7.4 TTNI6 = TT Ni-Alloys Database v6.3 TTNI5 = TT Ni-Alloys Database v5.2 TTNF5 = TT NiFe-Alloys Database v5.0 TTTI3 = TT Ti-Alloys Database v3.1 TTTI2 = TT Ti-Alloys Database v2.1 TTTIAL = TT TiAl-Alloys Database v1.1 TTAL8 = TT Al-Alloys Database v8.1 TTAL7 = TT Al-Alloys Database v7.1 TTAL6 = TT Al-Alloys Database v6.1 TTAL5 = TT Al-Alloys Database v5.1 TTAL4 = TT Al-Alloys Database v4.1 TTAL3 = TT Al-Alloys Database v3.1 TTMG5 = TT Mg-Alloys Database v5.1 TTMG4 = TT Mg-Alloys Database v4.2 TTMG3 = TT Mg-Alloys Database v3.1 TTMG2 = TT Mg-Alloys Database v2.1 TTZR1 = TT Zr-Alloys Database v1.1 TCAQ2 = TCS Aqueous Solution Database v2.7 AQS2 = TGG Aqueous Solution Database v2.5

GCE2 = TGG Geochemical/Environmental TDB v2.3 CCC1 = CCT Cemented Carbides Database v1.0 PURE5 = SGTE Unary (Pure Elements) TDB v5.1 PSUB = TCS Public Pure Substances TDB v1.2 PBIN = TCS Public Binary Alloys TDB v1.2 PTERN = TCS Public Ternary Alloys TDB v1.3 PKP = Kaufman Binary Alloys TDB v1.1 PCHAT = Chatenay-Malabry Binary Alloys TDB v1.1 PG35 = G35 Binary Semi-Conductors TDB v1.2 PION = TCS Public Ionic Solutions TDB v1.1 PAQ2 = TCS Public Aqueous Soln (SIT) TDB v2.4 PAQS2 = TCS Public Aqueous Soln (HKF) TDB v2.4 PGEO = Saxena Pure Minerals Database v1.2 MOB2 = TCS Alloys Mobility Database v2.4 MOB1 = TCS Alloys Mobility Database v1.3 MOBFE1 = TCS Steels/Fe-Alloys Mobility Database v1.0 MOBFE2 = TCS Steels/Fe-Alloys Mobility Database v2.0 MOBNI2 = TCS Ni-Alloys Mobility Database v2.4 MOBNI1 = TCS Ni-Alloys Mobility Database v1.0 MOBAL3 = TCS Al-Alloys Mobility Database v3.0 MOBAL2 = TCS Al-Alloys Mobility Database v2.0 MOBAL1 = TCS Al-Alloys Mobility Database v1.0 MOBTI1 = TCS Ti-Alloys Mobility Database v1.0 BISH = Bishop Dilute Al-Alloys MDB v1.0 OIKA = Oikawa Dilute Fe-Alloys MDB v1.0 PFRIB = Fridberg Dilute Fe-Alloys MDB v1.0 USER = User defined Database



VA DEFINEDAPP: def-sys fe ni FE NI DEFINEDAPP: rej ph * all BCC_A2 FCC_A1 HCP_A3 LIQUID:L REJECTEDAPP: res ph fcc FCC_A1 RESTOREDAPP: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’This parameter has not been assessed’ ’B. Jönsson: Scand. J. Metall. 23(1994)201-208; Fe and Ni diffusion fcc Fe -Ni’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Ni self-diffusion’ -OK-APP:APP: @@APP: @@ ENTER THE DICTRA MONITOR WHERE WE WILL SETUP OUR SYSTEMAPP: @@APP: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> @@DIC> @@ LIST MOBILITY DATADIC> @@DIC> list-mob-data Sorry, LIST-DATA disabled for this databaseDIC>DIC>DIC>DIC>@?<Hit_return_to_continue>

DIC>DIC> @@DIC> @@ CHECK DIFFUSIVITESDIC> @@DIC> checkOUTPUT FILE /SCREEN/:PHASE NAME : fccDEPENDENT COMPONENT ? /NI/: feCONCENTRATION OF NI IN U-FRACTION /1/: 0.3Pressure /100000/: 101325Temperature /298.15/: 1409OPTION ( dlpbmx0ez or * ) /D/: dl

Dkj (reduced n=FE) k / j NI NI +3.83335E-15 L0kj = Uk*Mvak IF (kES) ELSE Uk*Yva*Mvak k / j FE NI FE +2.32266E-19 NI +9.0901E-20

Volume = 1.00000000000000059E-005

DIC>DIC>DIC>@?<Hit_return_to_continue>DIC>DIC> @@DIC> @@ CALCULATE DIFFUSIVITIES VS. COMPOSITION BY STEPPING IN POLY-3DIC> @@DIC> go p-3 attempt to request license:TC_FULL got license :TC_FULL releasing license :DIC_FULL

POLY version 3.32POLY_3: s-c t=1409,p=101325,n=1,x(ni)=0.3POLY_3: c-e Using global minimization procedure Calculated 137 grid points in 0 s Found the set of lowest grid points in 0 s Calculated POLY solution 0 s, total time 0 sPOLY_3:POLY_3: s-a-vAxis number: /1/: 1Condition /NONE/: x(ni)Min value /0/: 0Max value /1/: 1Increment /.025/: 1e-3POLY_3:POLY_3: stepOption? /NORMAL/: normal No initial equilibrium, using default Step will start from axis value 0.300000...OK

Phase Region from 0.300000 for: FCC_A1 Global test at 3.08000E-01 .... OK Global test at 3.18000E-01 .... OK Global test at 3.28000E-01 .... OK Global test at 3.38000E-01 .... OK Global test at 3.48000E-01 .... OK Global test at 3.58000E-01 .... OK Global test at 3.68000E-01 .... OK Global test at 3.78000E-01 .... OK Global test at 3.88000E-01 .... OK Global test at 3.98000E-01 .... OK Global test at 4.08000E-01 .... OK Global test at 4.18000E-01 .... OK Global test at 4.28000E-01 .... OK Global test at 4.38000E-01 .... OK Global test at 4.48000E-01 .... OK

Global test at 4.58000E-01 .... OK Global test at 4.68000E-01 .... OK Global test at 4.78000E-01 .... OK Global test at 4.88000E-01 .... OK Global test at 4.98000E-01 .... OK Global test at 5.08000E-01 .... OK Global test at 5.18000E-01 .... OK Global test at 5.28000E-01 .... OK Global test at 5.38000E-01 .... OK Global test at 5.48000E-01 .... OK Global test at 5.58000E-01 .... OK Global test at 5.68000E-01 .... OK Global test at 5.78000E-01 .... OK Global test at 5.88000E-01 .... OK Global test at 5.98000E-01 .... OK Global test at 6.08000E-01 .... OK Global test at 6.18000E-01 .... OK Global test at 6.28000E-01 .... OK Global test at 6.38000E-01 .... OK Global test at 6.48000E-01 .... OK Global test at 6.58000E-01 .... OK Global test at 6.68000E-01 .... OK Global test at 6.78000E-01 .... OK Global test at 6.88000E-01 .... OK Global test at 6.98000E-01 .... OK Global test at 7.08000E-01 .... OK Global test at 7.18000E-01 .... OK Global test at 7.28000E-01 .... OK Global test at 7.38000E-01 .... OK Global test at 7.48000E-01 .... OK Global test at 7.58000E-01 .... OK Global test at 7.68000E-01 .... OK Global test at 7.78000E-01 .... OK Global test at 7.88000E-01 .... OK Global test at 7.98000E-01 .... OK Global test at 8.08000E-01 .... OK Global test at 8.18000E-01 .... OK Global test at 8.28000E-01 .... OK Global test at 8.38000E-01 .... OK Global test at 8.48000E-01 .... OK Global test at 8.58000E-01 .... OK Global test at 8.68000E-01 .... OK Global test at 8.78000E-01 .... OK Global test at 8.88000E-01 .... OK Global test at 8.98000E-01 .... OK Global test at 9.08000E-01 .... OK Global test at 9.18000E-01 .... OK Global test at 9.28000E-01 .... OK Global test at 9.38000E-01 .... OK Global test at 9.48000E-01 .... OK Global test at 9.58000E-01 .... OK Global test at 9.68000E-01 .... OK Global test at 9.78000E-01 .... OK Global test at 9.88000E-01 .... OK Global test at 9.98000E-01 .... OK Terminating at 1.00000 Calculated 703 equilibria

Phase Region from 0.300000 for: FCC_A1 Global test at 2.92000E-01 .... OK Global test at 2.82000E-01 .... OK Global test at 2.72000E-01 .... OK Global test at 2.62000E-01 .... OK Global test at 2.52000E-01 .... OK Global test at 2.42000E-01 .... OK Global test at 2.32000E-01 .... OK Global test at 2.22000E-01 .... OK Global test at 2.12000E-01 .... OK Global test at 2.02000E-01 .... OK Global test at 1.92000E-01 .... OK Global test at 1.82000E-01 .... OK Global test at 1.72000E-01 .... OK Global test at 1.62000E-01 .... OK

Global test at 1.52000E-01 .... OK Global test at 1.42000E-01 .... OK Global test at 1.32000E-01 .... OK Global test at 1.22000E-01 .... OK Global test at 1.12000E-01 .... OK Global test at 1.02000E-01 .... OK Global test at 9.20000E-02 .... OK Global test at 8.20000E-02 .... OK Global test at 7.20000E-02 .... OK Global test at 6.20000E-02 .... OK Global test at 5.20000E-02 .... OK Global test at 4.20000E-02 .... OK Global test at 3.20000E-02 .... OK Global test at 2.20000E-02 .... OK Global test at 1.20000E-02 .... OK Global test at 2.00000E-03 .... OK Terminating at 0.100000E-11 Calculated 303 equilibria *** Buffer saved on file: RESULT.POLY3POLY_3:POLY_3: @@POLY_3: @@ ENTER POST-PROCESSOR AND PLOT THE RESULTPOLY_3: @@POLY_3: post

POLY-3 POSTPROCESSOR VERSION 3.2

POST:POST:POST:POST: @@POST: @@ PLOT MOBILITY OF NI VS. X(NI)POST: @@POST: s-d-a y m(fcc,ni)POST: s-d-a x m-f niPOST:POST: plot SCREENPOST:POST:POST:POST:@?<Hit_return_to_continue>POST:POST: @@POST: @@ THEN PLOT DIFFUSIVITY OF NI VS. X(NI)POST: @@POST: s-d-a y dc(fcc,ni,ni,fe)POST:POST: plot SCREENPOST:POST:POST:@?<Hit_return_to_continue>POST:POST: @@POST: @@ PLOT THE LOGARITHM OF DC AND APPEND EXPERIMENTAL DATAPOST: @@POST: s-d-a y logdc(fcc,ni,ni,fe)POST:POST: app y feni.expPROLOGUE NUMBER: /0/: 1DATASET NUMBER(s): /-1/: 1POST:POST: s-s-s y n -15.5 -13.5POST:POST: plot SCREENPOST:POST:POST:@?<Hit_return_to_continue>POST:POST: set-interPOST: CPU time 6 seconds


0

1

2

3

4

5

6

7

10-19

M(F

CC

,NI)

0 0.2 0.4 0.6 0.8 1.0

MOLE_FRACTION NI

THERMO-CALC (2014.06.04:18.32) : DATABASE:MOBFE2 T=1409, P=1.01325E5, N=1.;


0

2

4

6

8

10

12

14

10-15

DC

(FC

C,N

I,NI,F

E)

0 0.2 0.4 0.6 0.8 1.0

MOLE_FRACTION NI



-15.6

-15.4

-15.2

-15.0

-14.8

-14.6

-14.4

-14.2

-14.0

-13.8

-13.6

-13.4

LOG

DC

(FC

C,N

I,NI,F

E)

0 0.2 0.4 0.6 0.8 1.0

MOLE_FRACTION NI

Badia&Vignes 1967


Example g2

Optimization of mobilities in Ni-Al fcc alloys

-16

-15

-14

-13

-12

-11

-10

-9

-8

log(

DF

eN

iNi /

[m2 s

-1] )

+ M

0 0.2 0.4 0.6 0.8 1.0

xNi

1356 oC

1315 oC

1258 oC

1200 oC

1136 oC

M=4

M=3

M=2

M=1

M=0

Experimental

data

Parrot

Poly

Thermodynamic

description

500

600

700

800

900

1000

1100

1200

1300

1400

Tem

pera

ture

K

0 0.2 0.4 0.6 0.8 1.0

Mole fraction CuAl

Research Normal user

- activity meassurements

- enthalpy meassurements

- cp meassurements

- etc.

DICTRAMobility

database

Thermodatabase

Kineticdescription

Experimental

data

- tracer diffusivities

- chemical diffusivities

- etc.

- phase diagram data


SYS:SYS:SYS:SYS: @@ exg2_setup.DCMSYS:SYS: @@------------------------------------------------------------------SYS: @@ FILE FOR READING THERMODYNAMIC DATA AND SETTING UPP THE KINETICSYS: @@ PARAMETERS WHICH ARE NEEDED FOR AN OPTIMIZATION OF THE FCC PHASESYS: @@ IN THE BINARY NI-AL SYSTEM.SYS: @@SYS: @@ SEE ALSO A. ENGSTRÖM AND J. ÅGREN: ("ASSESSMENT OF DIFFUSIONALSYS: @@ MOBILITIES IN FACE-CENTERED CUBIC NI-CR-AL ALLOYS" TO APPEAR INSYS: @@ THE FEBRUARY ISSUE OF Z. METALLKUNDE, 1996)SYS: @@------------------------------------------------------------------SYS:SYS: @@SYS: @@ RETRIEVE THERMODYNAMIC DATA FROM A USER DEFINED DATABASESYS: @@SYS: go data THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7: sw us tdata Current database: User defined DatabaseThis database does not support the DATABASE_INFORMATION command

VA DEFINEDTDB_USER: def-sys elELEMENTS: al ni AL NI DEFINEDTDB_USER: rej ph * LIQUID B2_BCC BCC_A2 FCC_A1 GAMMA_PRIME REJECTEDTDB_USER: rest ph fcc_a1 FCC_A1 RESTOREDTDB_USER: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS .... -OK-TDB_USER:TDB_USER: @@TDB_USER: @@ APPEND THE KINETIC DATA FROM THE MOBILITY DATABASE IN ORDER TOTDB_USER: @@ HAVE SOME DUMMY PARAMETERS.TDB_USER: @@TDB_USER: app mob2 Current database: TCS Alloys Mobility Database v2.4

VA DEFINED GAS:G REJECTEDAPP: def-sysELEMENTS: al ni AL NI DEFINEDAPP: rej ph * BCC_A2 FCC_A1 FE4N HCP_A3 LIQUID:L REJECTEDAPP: res ph fcc_a1 FCC_A1 RESTOREDAPP: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’This parameter has not been assessed’ ’A. Engström and J. Agren: Z. Metallkunde 87(1996)92-97; Al, Cr and Ni diffusion in fcc Al-Cr-Ni’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Ni self-diffusion’ -OK-APP:APP: @@APP: @@ GO TO THE DICTRA MODULE AND DEFINE THE KINETIC PARAMETERS. THEAPP: @@ VARIABLE V1,V2,V3 AND V4 ARE TO BE OPTIMIZED. NOTE THAT IFAPP: @@ YOU ARE OPTIMIZING PARAMETERS FOR A PHASE WITH MAGNETICAPP: @@ CONTRIBUTION. I.E. USING BOTH MF- AND MQ-PARAMETERS YOUAPP: @@ MIGHT HAVE TO ENTER THE PARROT MODULE AND GO BACK BEFOREAPP: @@ ENTERING PARAMETERS CONTAINING VARIABLES.APP: @@APP: go dic_par attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL

PARROT VERSION 5.3d RUNNING ON UNIX / KTH

Developed at the Division of Physical Metallurgy Royal Institute of Technology Stockholm, Sweden

PARROT:PARROT:PARROT: go d-m NO TIME STEP DEFINEDDIC>DIC> @@ MOBILITY OF AL IN ALDIC> ENTER-MOB-DATAPARAMETER: MQ(FCC_A1&AL,AL:VA) 298.15 -142000+R*T*LN(1.71E-4); 6000 N MQ(FCC_A1&AL#1,AL:VA;0)DIC>DIC> @@ MOBILITY OF AL IN NIDIC> ENTER-MOB-DATAPARAMETER: MQ(FCC_A1&AL,NI:VA) 298.15 -284000+R*T*LN(7.5E-4); 6000 N MQ(FCC_A1&AL#1,NI:VA;0)DIC>DIC> @@ MOBILITY OF AL INTERACTION BETWEEN AL AND NIDIC> ENTER-MOB-DATAPARAMETER: MQ(FCC_A1&AL,AL,NI:VA;0) 298.15 V1+V2*T; 6000 N MQ(FCC_A1&AL#1,AL,NI:VA;0)DIC>DIC> @@ MOBILITY OF NI IN ALDIC> ENTER-MOB-DATAPARAMETER: MQ(FCC_A1&NI,AL:VA) 298.15 -145900+R*T*LN(4.4E-4); 6000 N MQ(FCC_A1&NI#1,AL:VA;0)DIC>DIC> @@ MOBILITY OF NI IN NIDIC> ENTER-MOB-DATAPARAMETER: MQ(FCC_A1&NI,NI:VA) 298.15 -287000-69.8*T; 6000 N MQ(FCC_A1&NI#1,NI:VA;0)DIC>DIC> @@ MOBILITY OF NI INTERACTION BETWEEN NI AND ALDIC> ENTER-MOB-DATAPARAMETER: MQ(FCC_A1&NI,NI,AL:VA;0) 298.15 V3+V4*T; 6000 N MQ(FCC_A1&NI#1,AL,NI:VA;0)DIC>DIC> @@DIC> @@ GO TO PARROT AND SAVE SETUP ON FILEDIC> @@DIC> go dic_parrot


PARROT: create-new-store-file optPARROT:PARROT: set-inter --OK---PARROT:PARROT: CPU time 1 seconds


SYS:SYS:SYS:SYS: @@ exg2_run.DCMSYS:SYS: @@------------------------------------------------------------------SYS: @@ FILE FOR DOING THE OPTIMIZATION IN PARROTSYS: @@------------------------------------------------------------------SYS:SYS: @@SYS: @@ GO TO PARROT AND READ THE SETUPSYS: @@SYS: go dic_parrot attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL



PARROT: set-store-file optPARROT:PARROT:PARROT: @@PARROT: @@ COMPILE THE EXPERIMENTAL DATA IN exp.DOP INTO STRUCTURED BINARY DATA.PARROT: @@PARROT: compile-experiments expLIST-FILE: /SCREEN/:INITIATE STORE FILE: /Y/:

$---------------------------------------------------------------------- $ DOP-FILE CONTAINING EXPERIMENTAL INFORMATION USED DURING THE $ OTIMIZATION IN PARROT (COMPARE WITH POP-FILE USED WHEN EVALUATING $ THERMODYNAMIC DATA). THE EXPERIMENTAL DATA HERE STEAM FROM A STUDY BY $ YAMAMOTO ET AL. TRANS. JPN. INST. MET. VOL. 21,NO. 9 (1980), P. 601. $ $ CONSULT THE THERMO-CALC USER’S GUIDE TO LEARN MORE ABOUT SYNTAXES $ FOR OPTIMIZATION OF THERMODYNAMIC DATA. $----------------------------------------------------------------------

ENTER CONST P0=101325

TABLE_HEAD 10 CREATE_NEW 0010,1 C-S PH FCC=ENT 1 S-C T=1573,N=1,P=P0 S-C X(AL)=.01055 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.6:.1 CREATE_NEW 0011,1 C-S PH FCC=ENT 1 S-C T=1573,N=1,P=P0 S-C X(AL)=.02032 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.56:.1 CREATE_NEW 0012,1 C-S PH FCC=ENT 1 S-C T=1573,N=1,P=P0 S-C X(AL)=.02957 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.65:.1 CREATE_NEW 0013,1 C-S PH FCC=ENT 1 S-C T=1573,N=1,P=P0 S-C X(AL)=.03884 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.52:.1 CREATE_NEW 0014,1 C-S PH FCC=ENT 1 S-C T=1573,N=1,P=P0 S-C X(AL)=.03884 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.52:.1 CREATE_NEW 0015,1

C-S PH FCC=ENT 1 S-C T=1573,N=1,P=P0 S-C X(AL)=.04927 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.48:.1 CREATE_NEW 0016,1 C-S PH FCC=ENT 1 S-C T=1573,N=1,P=P0 S-C X(AL)=.06062 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.43:.1 CREATE_NEW 0017,1 C-S PH FCC=ENT 1 S-C T=1573,N=1,P=P0 S-C X(AL)=.07029 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.41:.1 CREATE_NEW 0018,1 C-S PH FCC=ENT 1 S-C T=1573,N=1,P=P0 S-C X(AL)=.08113 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.37:.1 CREATE_NEW 0019,1 C-S PH FCC=ENT 1 S-C T=1573,N=1,P=P0 S-C X(AL)=.09166 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.32:.1 CREATE_NEW 0020,1 C-S PH FCC=ENT 1 S-C T=1573,N=1,P=P0 S-C X(AL)=.09945 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.28:.1 CREATE_NEW 0021,1 C-S PH FCC=ENT 1 S-C T=1573,N=1,P=P0 S-C X(AL)=.1099 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.24:.1 CREATE_NEW 0022,1 C-S PH FCC=ENT 1 S-C T=1573,N=1,P=P0 S-C X(AL)=.1207 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.2:.1 CREATE_NEW 0023,1 C-S PH FCC=ENT 1 S-C T=1573,N=1,P=P0 S-C X(AL)=.129 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.18:.1 CREATE_NEW 0024,1 C-S PH FCC=ENT 1 S-C T=1573,N=1,P=P0 S-C X(AL)=.1392 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.16:.1 CREATE_NEW 0025,1 C-S PH FCC=ENT 1 S-C T=1573,N=1,P=P0 S-C X(AL)=.1503 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.1:.1 CREATE_NEW 0026,1 C-S PH FCC=ENT 1 S-C T=1573,N=1,P=P0 S-C X(AL)=.1589 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.08:.1 CREATE_NEW 0027,1 C-S PH FCC=ENT 1 S-C T=1573,N=1,P=P0 S-C X(AL)=.1716 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.02:.1 CREATE_NEW 0028,1 C-S PH FCC=ENT 1 S-C T=1573,N=1,P=P0 S-C X(AL)=.1828 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-11.98:.1 CREATE_NEW 0029,1 C-S PH FCC=ENT 1 S-C T=1573,N=1,P=P0 S-C X(AL)=.1909 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-11.94:.1

TABLE_HEAD 30 CREATE_NEW 0030,1 C-S PH FCC=ENT 1 S-C T=1523,N=1,P=P0 S-C X(AL)=.00949 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13:.1 CREATE_NEW 0031,1 C-S PH FCC=ENT 1 S-C T=1523,N=1,P=P0 S-C X(AL)=.0191 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.96:.1 CREATE_NEW 0032,1 C-S PH FCC=ENT 1 S-C T=1523,N=1,P=P0 S-C X(AL)=.02977 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.92:.1 CREATE_NEW 0033,1 C-S PH FCC=ENT 1 S-C T=1523,N=1,P=P0 S-C X(AL)=.03755 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.9:.1 CREATE_NEW 0034,1 C-S PH FCC=ENT 1 S-C T=1523,N=1,P=P0 S-C X(AL)=.04962 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.77:.1 CREATE_NEW 0035,1 C-S PH FCC=ENT 1 S-C T=1523,N=1,P=P0 S-C X(AL)=.06095 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.74:.1 CREATE_NEW 0036,1 C-S PH FCC=ENT 1 S-C T=1523,N=1,P=P0 S-C X(AL)=.06923 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.82:.1 CREATE_NEW 0037,1 C-S PH FCC=ENT 1 S-C T=1523,N=1,P=P0 S-C X(AL)=.06923 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.82:.1 CREATE_NEW 0038,1 C-S PH FCC=ENT 1 S-C T=1523,N=1,P=P0 S-C X(AL)=.08138 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.69:.1 CREATE_NEW 0039,1 C-S PH FCC=ENT 1 S-C T=1523,N=1,P=P0 S-C X(AL)=.09198 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.65:.1 CREATE_NEW 0040,1 C-S PH FCC=ENT 1 S-C T=1523,N=1,P=P0 S-C X(AL)=.09942 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.64:.1 CREATE_NEW 0041,1 C-S PH FCC=ENT 1 S-C T=1523,N=1,P=P0 S-C X(AL)=.1101 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.61:.1 CREATE_NEW 0042,1 C-S PH FCC=ENT 1 S-C T=1523,N=1,P=P0 S-C X(AL)=.1208 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.55:.1 CREATE_NEW 0043,1 C-S PH FCC=ENT 1 S-C T=1523,N=1,P=P0 S-C X(AL)=.1289 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.53:.1 CREATE_NEW 0044,1

C-S PH FCC=ENT 1 S-C T=1523,N=1,P=P0 S-C X(AL)=.139 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.47:.1 CREATE_NEW 0045,1 C-S PH FCC=ENT 1 S-C T=1523,N=1,P=P0 S-C X(AL)=.1502 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.41:.1 CREATE_NEW 0046,1 C-S PH FCC=ENT 1 S-C T=1523,N=1,P=P0 S-C X(AL)=.1594 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.38:.1 CREATE_NEW 0047,1 C-S PH FCC=ENT 1 S-C T=1523,N=1,P=P0 S-C X(AL)=.1717 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.36:.1 CREATE_NEW 0048,1 C-S PH FCC=ENT 1 S-C T=1523,N=1,P=P0 S-C X(AL)=.1717 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.36:.1 CREATE_NEW 0049,1 C-S PH FCC=ENT 1 S-C T=1523,N=1,P=P0 S-C X(AL)=.183 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.3:.1

TABLE_HEAD 50 CREATE_NEW 0050,1 C-S PH FCC=ENT 1 S-C T=1473,N=1,P=P0 S-C X(AL)=.01014 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.23:.1 CREATE_NEW 0051,1 C-S PH FCC=ENT 1 S-C T=1473,N=1,P=P0 S-C X(AL)=.01014 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.23:.1 CREATE_NEW 0052,1 C-S PH FCC=ENT 1 S-C T=1473,N=1,P=P0 S-C X(AL)=.02081 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.19:.1 CREATE_NEW 0053,1 C-S PH FCC=ENT 1 S-C T=1473,N=1,P=P0 S-C X(AL)=.03083 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.15:.1 CREATE_NEW 0054,1 C-S PH FCC=ENT 1 S-C T=1473,N=1,P=P0 S-C X(AL)=.03887 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.12:.1 CREATE_NEW 0055,1 C-S PH FCC=ENT 1 S-C T=1473,N=1,P=P0 S-C X(AL)=.0497 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.09:.1 CREATE_NEW 0056,1 C-S PH FCC=ENT 1 S-C T=1473,N=1,P=P0 S-C X(AL)=.06087 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.06:.1 CREATE_NEW 0057,1 C-S PH FCC=ENT 1 S-C T=1473,N=1,P=P0 S-C X(AL)=.06998 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.02:.1 CREATE_NEW 0058,1 C-S PH FCC=ENT 1

S-C T=1473,N=1,P=P0 S-C X(AL)=.08 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.99:.1 CREATE_NEW 0059,1 C-S PH FCC=ENT 1 S-C T=1473,N=1,P=P0 S-C X(AL)=.09141 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.96:.1 CREATE_NEW 0060,1 C-S PH FCC=ENT 1 S-C T=1473,N=1,P=P0 S-C X(AL)=.09912 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.91:.1 CREATE_NEW 0061,1 C-S PH FCC=ENT 1 S-C T=1473,N=1,P=P0 S-C X(AL)=.1104 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.88:.1 CREATE_NEW 0062,1 C-S PH FCC=ENT 1 S-C T=1473,N=1,P=P0 S-C X(AL)=.121 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.86:.1 CREATE_NEW 0063,1 C-S PH FCC=ENT 1 S-C T=1473,N=1,P=P0 S-C X(AL)=.121 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.86:.1 CREATE_NEW 0064,1 C-S PH FCC=ENT 1 S-C T=1473,N=1,P=P0 S-C X(AL)=.1291 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.83:.1 CREATE_NEW 0065,1 C-S PH FCC=ENT 1 S-C T=1473,N=1,P=P0 S-C X(AL)=.1393 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.8:.1 CREATE_NEW 0066,1 C-S PH FCC=ENT 1 S-C T=1473,N=1,P=P0 S-C X(AL)=.1499 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.75:.1 CREATE_NEW 0067,1 C-S PH FCC=ENT 1 S-C T=1473,N=1,P=P0 S-C X(AL)=.1592 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.71:.1 CREATE_NEW 0068,1 C-S PH FCC=ENT 1 S-C T=1473,N=1,P=P0 S-C X(AL)=.1715 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-12.67:.1

TABLE_HEAD 70 CREATE_NEW 0070,1 C-S PH FCC=ENT 1 S-C T=1423,N=1,P=P0 S-C X(AL)=.01033 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.5:.1 CREATE_NEW 0071,1 C-S PH FCC=ENT 1 S-C T=1423,N=1,P=P0 S-C X(AL)=.02068 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.47:.1 CREATE_NEW 0072,1 C-S PH FCC=ENT 1 S-C T=1423,N=1,P=P0 S-C X(AL)=.03101 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.45:.1 CREATE_NEW 0073,1 C-S PH FCC=ENT 1 S-C T=1423,N=1,P=P0

S-C X(AL)=.03945 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.42:.1 CREATE_NEW 0074,1 C-S PH FCC=ENT 1 S-C T=1423,N=1,P=P0 S-C X(AL)=.04979 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.39:.1 CREATE_NEW 0075,1 C-S PH FCC=ENT 1 S-C T=1423,N=1,P=P0 S-C X(AL)=.06112 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.36:.1 CREATE_NEW 0076,1 C-S PH FCC=ENT 1 S-C T=1423,N=1,P=P0 S-C X(AL)=.07022 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.34:.1 CREATE_NEW 0077,1 C-S PH FCC=ENT 1 S-C T=1423,N=1,P=P0 S-C X(AL)=.08106 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.31:.1 CREATE_NEW 0078,1 C-S PH FCC=ENT 1 S-C T=1423,N=1,P=P0 S-C X(AL)=.09159 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.24:.1 CREATE_NEW 0079,1 C-S PH FCC=ENT 1 S-C T=1423,N=1,P=P0 S-C X(AL)=.09904 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.22:.1 CREATE_NEW 0080,1 C-S PH FCC=ENT 1 S-C T=1423,N=1,P=P0 S-C X(AL)=.1104 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.19:.1 CREATE_NEW 0081,1 C-S PH FCC=ENT 1 S-C T=1423,N=1,P=P0 S-C X(AL)=.121 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.13:.1 CREATE_NEW 0082,1 C-S PH FCC=ENT 1 S-C T=1423,N=1,P=P0 S-C X(AL)=.129 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.12:.1 CREATE_NEW 0083,1 C-S PH FCC=ENT 1 S-C T=1423,N=1,P=P0 S-C X(AL)=.1396 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.08:.1 CREATE_NEW 0084,1 C-S PH FCC=ENT 1 S-C T=1423,N=1,P=P0 S-C X(AL)=.1498 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.04:.1 CREATE_NEW 0085,1 C-S PH FCC=ENT 1 S-C T=1423,N=1,P=P0 S-C X(AL)=.159 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.03:.1

TABLE_HEAD 90 CREATE_NEW 0090,1 C-S PH FCC=ENT 1 S-C T=1373,N=1,P=P0 S-C X(AL)=.01054 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.97:.1 CREATE_NEW 0091,1 C-S PH FCC=ENT 1 S-C T=1373,N=1,P=P0 S-C X(AL)=.02033

EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.92:.1 CREATE_NEW 0092,1 C-S PH FCC=ENT 1 S-C T=1373,N=1,P=P0 S-C X(AL)=.03109 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.88:.1 CREATE_NEW 0093,1 C-S PH FCC=ENT 1 S-C T=1373,N=1,P=P0 S-C X(AL)=.03928 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.85:.1 CREATE_NEW 0094,1 C-S PH FCC=ENT 1 S-C T=1373,N=1,P=P0 S-C X(AL)=.04962 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.82:.1 CREATE_NEW 0095,1 C-S PH FCC=ENT 1 S-C T=1373,N=1,P=P0 S-C X(AL)=.06105 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.78:.1 CREATE_NEW 0096,1 C-S PH FCC=ENT 1 S-C T=1373,N=1,P=P0 S-C X(AL)=.06904 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.9:.1 CREATE_NEW 0097,1 C-S PH FCC=ENT 1 S-C T=1373,N=1,P=P0 S-C X(AL)=.08014 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.85:.1 CREATE_NEW 0098,1 C-S PH FCC=ENT 1 S-C T=1373,N=1,P=P0 S-C X(AL)=.09111 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.65:.1 CREATE_NEW 0099,1 C-S PH FCC=ENT 1 S-C T=1373,N=1,P=P0 S-C X(AL)=.09931 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.62:.1 CREATE_NEW 0100,1 C-S PH FCC=ENT 1 S-C T=1373,N=1,P=P0 S-C X(AL)=.11 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.57:.1 CREATE_NEW 0101,1 C-S PH FCC=ENT 1 S-C T=1373,N=1,P=P0 S-C X(AL)=.1208 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.52:.1 CREATE_NEW 0102,1 C-S PH FCC=ENT 1 S-C T=1373,N=1,P=P0 S-C X(AL)=.129 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.47:.1 CREATE_NEW 0103,1 C-S PH FCC=ENT 1 S-C T=1373,N=1,P=P0 S-C X(AL)=.1393 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.45:.1 CREATE_NEW 0104,1 C-S PH FCC=ENT 1 S-C T=1373,N=1,P=P0 S-C X(AL)=.1499 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.4:.1

TABLE_HEAD 110 CREATE_NEW 0110,1 C-S PH FCC=ENT 1 S-C T=1323,N=1,P=P0 S-C X(AL)=.01044 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-14.32:.1

CREATE_NEW 0111,1 C-S PH FCC=ENT 1 S-C T=1323,N=1,P=P0 S-C X(AL)=.02059 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-14.32:.1 CREATE_NEW 0112,1 C-S PH FCC=ENT 1 S-C T=1323,N=1,P=P0 S-C X(AL)=.03102 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-14.28:.1 CREATE_NEW 0113,1 C-S PH FCC=ENT 1 S-C T=1323,N=1,P=P0 S-C X(AL)=.03921 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-14.25:.1 CREATE_NEW 0114,1 C-S PH FCC=ENT 1 S-C T=1323,N=1,P=P0 S-C X(AL)=.04972 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-14.22:.1 CREATE_NEW 0115,1 C-S PH FCC=ENT 1 S-C T=1323,N=1,P=P0 S-C X(AL)=.06099 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-14.17:.1 CREATE_NEW 0116,1 C-S PH FCC=ENT 1 S-C T=1323,N=1,P=P0 S-C X(AL)=.07017 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-14.15:.1 CREATE_NEW 0117,1 C-S PH FCC=ENT 1 S-C T=1323,N=1,P=P0 S-C X(AL)=.08102 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-14.1:.1 CREATE_NEW 0118,1 C-S PH FCC=ENT 1 S-C T=1323,N=1,P=P0 S-C X(AL)=.09122 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-14.03:.1 CREATE_NEW 0119,1 C-S PH FCC=ENT 1 S-C T=1323,N=1,P=P0 S-C X(AL)=.09925 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-14:.1 CREATE_NEW 0120,1 C-S PH FCC=ENT 1 S-C T=1323,N=1,P=P0 S-C X(AL)=.1098 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.95:.1 CREATE_NEW 0121,1 C-S PH FCC=ENT 1 S-C T=1323,N=1,P=P0 S-C X(AL)=.1205 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.9:.1 CREATE_NEW 0122,1 C-S PH FCC=ENT 1 S-C T=1323,N=1,P=P0 S-C X(AL)=.1292 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-13.85:.1

TABLE_HEAD 130 CREATE_NEW 0130,1 C-S PH FCC=ENT 1 S-C T=1273,N=1,P=P0 S-C X(AL)=.01061 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-14.73:.1 CREATE_NEW 0131,1 C-S PH FCC=ENT 1 S-C T=1273,N=1,P=P0 S-C X(AL)=.0207 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-14.71:.1 CREATE_NEW 0132,1

C-S PH FCC=ENT 1 S-C T=1273,N=1,P=P0 S-C X(AL)=.03096 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-14.68:.1 CREATE_NEW 0133,1 C-S PH FCC=ENT 1 S-C T=1273,N=1,P=P0 S-C X(AL)=.03914 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-14.66:.1 CREATE_NEW 0134,1 C-S PH FCC=ENT 1 S-C T=1273,N=1,P=P0 S-C X(AL)=.04983 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-14.61:.1 CREATE_NEW 0135,1 C-S PH FCC=ENT 1 S-C T=1273,N=1,P=P0 S-C X(AL)=.04983 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-14.61:.1 CREATE_NEW 0136,1 C-S PH FCC=ENT 1 S-C T=1273,N=1,P=P0 S-C X(AL)=.06132 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-14.58:.1 CREATE_NEW 0137,1 C-S PH FCC=ENT 1 S-C T=1273,N=1,P=P0 S-C X(AL)=.07052 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-14.54:.1 CREATE_NEW 0138,1 C-S PH FCC=ENT 1 S-C T=1273,N=1,P=P0 S-C X(AL)=.08095 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-14.5:.1 CREATE_NEW 0139,1 C-S PH FCC=ENT 1 S-C T=1273,N=1,P=P0 S-C X(AL)=.09138 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-14.46:.1 CREATE_NEW 0140,1 C-S PH FCC=ENT 1 S-C T=1273,N=1,P=P0 S-C X(AL)=.09951 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-14.41:.1 CREATE_NEW 0141,1 C-S PH FCC=ENT 1 S-C T=1273,N=1,P=P0 S-C X(AL)=.11 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-14.35:.1 CREATE_NEW 0142,1 C-S PH FCC=ENT 1 S-C T=1273,N=1,P=P0 S-C X(AL)=.121 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-14.27:.1 CREATE_NEW 0143,1 C-S PH FCC=ENT 1 S-C T=1273,N=1,P=P0 S-C X(AL)=.129 EXPERIMENT LOGDC(FCC_A1,AL,AL,NI)=-14.2:.1

SAVEPARROT:PARROT:PARROT: @@PARROT: @@ LIST MOBILITY DATAPARROT: @@PARROT: list-mobility-data Sorry, LIST-DATA disabled for this databasePARROT:PARROT:PARROT:PARROT:PARROT: @@

PARROT: @@ SET OPTIMIZING VARIABLES. ALSO, SUGGEST STARTVALUES FOR THEM.PARROT: @@PARROT: set-optimizing-variableVARIABLE NUMBER: 1START VALUE: /0/: -100000SCALING FACTOR: /-100000/:PARROT: s-o-v 2START VALUE: /0/: 100SCALING FACTOR: /100/:PARROT:PARROT: s-o-v 3START VALUE: /0/: -100000SCALING FACTOR: /-100000/:PARROT:PARROT: s-o-v 4START VALUE: /0/: 100SCALING FACTOR: /100/:PARROT:PARROT: @@PARROT: @@ START THE OPTIMIZATIONPARROT: @@PARROT: optimize-variablesNumber of iterations /100/: The following output is provided by subroutine VA05A

AT THE 0 TH ITERATION WE HAVE THE SUM OF SQUARES 4.64226148E+03 1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00

AT THE 1 ST ITERATION WE HAVE THE SUM OF SQUARES 4.64182821E+03 1 1.0001E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00

AT THE 2 ND ITERATION WE HAVE THE SUM OF SQUARES 4.64245739E+03 1 1.0001E+00 2 1.0001E+00 3 1.0000E+00 4 1.0000E+00

AT THE 3 RD ITERATION WE HAVE THE SUM OF SQUARES 4.64180883E+03 1 1.0001E+00 2 1.0000E+00 3 1.0001E+00 4 1.0000E+00


AT THE 5 TH ITERATION WE HAVE THE SUM OF SQUARES 6.08643291E+01 1 1.6841E+00 2 6.6915E-03 3 1.0307E+00 4 9.5505E-01

AT THE 6 TH ITERATION WE HAVE THE SUM OF SQUARES 4.69115699E+01 1 1.2263E+00 2 -3.8685E-01 3 2.0587E+00 4 7.6447E-01

AT THE 7 TH ITERATION WE HAVE THE SUM OF SQUARES 7.83180698E+01 1 1.0639E+00 2 -4.1070E-01 3 2.4574E+00 4 1.9981E+00

AT THE 8 TH ITERATION WE HAVE THE SUM OF SQUARES 2.15713440E+01 1 8.0789E-01 2 -6.0639E-01 3 1.6334E+00 4 9.1541E-01

THE FINAL SOLUTION CALCULATED BY VA05A REQUIRED 8 iterations 1 8.0789E-01 2 -6.0639E-01 3 1.6334E+00 4 9.1541E-01

1 4.6934E-01 2 1.8222E-01 3 1.2514E+00 4 1.6687E-01 5 1.6687E-01 6 4.9213E-02 7 -1.1008E-01 8 -7.8147E-04 9 -3.9240E-02 10 -1.7636E-01 11 -3.0144E-01 12 -3.2429E-01 13 -3.2402E-01 14 -2.0851E-01 15 -1.0449E-02 16 -1.6303E-01 17 -5.3306E-03 18 -5.8205E-02 19 4.3838E-02 20 1.8588E-02 21 1.3838E+00 22 1.1052E+00 23 9.1823E-01 24 9.1241E-01 25 -4.0729E-02 26 1.9282E-02 27 1.0965E+00 28 1.0965E+00 29 2.1810E-01 30 1.9697E-01 31 3.6814E-01 32 4.6476E-01 33 2.7137E-01 34 3.8597E-01 35 1.8744E-01 36 4.5901E-02 37 1.3396E-01 38 4.7027E-01 39 4.7027E-01 40 3.8158E-01 41 4.0373E-01 42 4.0373E-01 43 1.7137E-01 44 1.2449E-03 45 -7.7378E-02 46 -4.2760E-02 47 3.1878E-02 48 -4.8073E-02 49 1.4141E-02 50 1.3618E-01 51 -7.3765E-02 52 5.7490E-02 53 2.7084E-01 54 2.7084E-01 55 2.9269E-01 56 4.0642E-01 57 3.4763E-01 58 3.4524E-01 59 4.8761E-01 60 -4.1044E-01 61 -5.2405E-01 62 -4.6375E-01 63 -5.1186E-01 64 -4.7041E-01 65 -3.6909E-01 66 -2.3375E-01 67 -1.2462E-01 68 -4.2006E-01 69 -3.3031E-01 70 -1.8289E-01 71 -3.5861E-01 72 -1.3331E-01 73 -9.4351E-02 74 -6.2136E-02 75 2.3706E-01 76 5.2046E-01 77 2.1997E-01 78 1.1582E-01 79 7.8769E-02 80 1.4179E-01 81 1.6867E-01 82 1.6768E+00 83 1.6130E+00 84 5.0214E-02 85 8.0106E-02 86 1.4182E-02 87 -4.1860E-02 88 -2.0031E-01 89 3.5362E-02 90 -7.0946E-03

91 -3.8562E-02 92 1.9505E-01 93 1.0887E-01 94 9.1346E-02 95 1.8403E-01 96 1.2815E-01 97 2.9984E-01 98 2.4538E-01 99 -3.2124E-02 100 2.3469E-03101 -5.5584E-02 102 -1.0330E-01 103 -2.3166E-01 104 -3.1113E-01 105 -2.4990E-01106 -2.1336E-01 107 -1.1048E-01 108 -1.8555E-01 109 -1.8555E-01 110 -7.5482E-03111 -1.6672E-02 112 3.0497E-02 113 7.9618E-02 114 -6.9459E-02 115 -2.1531E-01116 -5.3639E-01 117 -8.8543E-01

THE SUM OF SQUARES IS 2.15713440E+01PARROT:PARROT:PARROT: @@PARROT: @@ LIST THE VARIABLESPARROT: @@PARROT: list-all-variablesFILE NAME: /SCREEN/:

== OPTIMIZING VARIABLES ==

AVAILABLE VARIABLES ARE V1 TO V50

VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV V1 -8.07889381E+04 -1.00000000E+05 -1.00000000E+05 8.77275507E-01 V2 -6.06390432E+01 1.00000000E+02 1.00000000E+02 6.03207006E-01 V3 -1.63337184E+05 -1.00000000E+05 -1.00000000E+05 3.46824522E+00 V4 9.15407113E+01 1.00000000E+02 1.00000000E+02 1.76378842E+00

NUMBER OF OPTIMIZING VARIABLES : 4 ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO THE SUM OF SQUARES HAS CHANGED FROM 4.64226148E+03 TO 2.15713440E+01 DEGREES OF FREEDOM 113. REDUCED SUM OF SQUARES 1.90896850E-01PARROT:PARROT:PARROT:PARROT: @@PARROT: @@ RESCALE AND CONTINUE THE OPTIMIZATION A COUPLE OF TIMES.PARROT: @@PARROT: rescale-variablesPARROT: l-a-vFILE NAME: /SCREEN/:



VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV V1 -8.07889381E+04 -8.07889381E+04 -8.07889381E+04 0.00000000E+00 V2 -6.06390432E+01 -6.06390432E+01 -6.06390432E+01 0.00000000E+00 V3 -1.63337184E+05 -1.63337184E+05 -1.63337184E+05 0.00000000E+00 V4 9.15407113E+01 9.15407113E+01 9.15407113E+01 0.00000000E+00

NUMBER OF OPTIMIZING VARIABLES : 4 ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZEROPARROT:PARROT:PARROT: optimizeNumber of iterations /100/: The following output is provided by subroutine VA05A






AT THE 5 TH ITERATION WE HAVE THE SUM OF SQUARES 2.10614636E+01 1 1.0125E+00 2 1.0146E+00 3 1.0045E+00 4 9.9614E-01

AT THE 6 TH ITERATION WE HAVE THE SUM OF SQUARES 2.10256034E+01 1 9.9735E-01 2 1.0268E+00 3 1.0038E+00 4 9.9164E-01

AT THE 7 TH ITERATION WE HAVE THE SUM OF SQUARES 2.09563780E+01 1 9.7066E-01 2 1.0546E+00 3 9.9516E-01 4 9.8549E-01





THE FINAL SOLUTION CALCULATED BY VA05A REQUIRED 11 iterations 1 4.3487E-01 2 1.5730E+00 3 8.1394E-01 4 8.5411E-01

1 4.3833E-01 2 1.2353E-01 3 1.1676E+00 4 5.9075E-02 5 5.9075E-02 6 -8.3832E-02 7 -2.6815E-01 8 -1.7780E-01 9 -2.3446E-01 10 -3.8573E-01 11 -5.1876E-01 12 -5.4856E-01 13 -5.5058E-01 14 -4.3326E-01 15 -2.2847E-01 16 -3.6801E-01 17 -1.9611E-01 18 -2.2173E-01 19 -8.9851E-02 20 -9.0502E-02 21 1.3605E+00 22 1.0592E+00 23 8.4817E-01 24 8.2571E-01 25 -1.5143E-01 26 -1.1156E-01 27 9.5264E-01 28 9.5264E-01 29 5.8333E-02 30 2.6765E-02 31 1.9280E-01 32 2.8556E-01 33 9.2793E-02 34 2.1109E-01 35 2.1212E-02 36 -1.0533E-01 37 -6.9806E-04 38 3.6357E-01 39 3.6357E-01 40 3.0602E-01 41 3.8422E-01 42 3.8422E-01 43 1.3222E-01 44 -5.5343E-02 45 -1.4713E-01 46 -1.2884E-01 47 -6.9034E-02 48 -1.5929E-01 49 -1.0625E-01 50 8.5447E-03 51 -2.0412E-01 52 -7.3299E-02 53 1.4383E-01 54 1.4383E-01 55 1.7152E-01 56 2.9640E-01 57 2.5382E-01 58 2.6955E-01 59 4.4135E-01 60 -4.2450E-01 61 -5.5148E-01 62 -5.0365E-01 63 -5.6115E-01 64 -5.3004E-01 65 -4.3828E-01 66 -3.0901E-01 67 -2.0491E-01 68 -5.0257E-01 69 -4.1259E-01 70 -2.6165E-01 71 -4.3026E-01 72 -1.9696E-01 73 -1.4374E-01 74 -9.3722E-02 75 2.2499E-01 76 5.1248E-01 77 2.0510E-01 78 9.4112E-02 79 5.2504E-02 80 1.1074E-01 81 1.3389E-01 82 1.6406E+00 83 1.5766E+00 84 1.6150E-02 85 4.9646E-02 86 -8.9004E-03 87 -5.4095E-02 88 -2.0185E-01 89 5.0467E-02 90 2.8980E-02 91 -3.9694E-02 92 1.9320E-01 93 1.0683E-01 94 8.9654E-02 95 1.8360E-01 96 1.3031E-01 97 3.0531E-01 98 2.5642E-01 99 -1.3931E-02 100 2.7674E-02101 -1.8618E-02 102 -5.1619E-02 103 -1.6567E-01 104 -3.0486E-01 105 -2.3744E-01106 -1.9427E-01 107 -8.5753E-02 108 -1.5283E-01 109 -1.5283E-01 110 3.4786E-02111 3.4330E-02 112 9.2609E-02 113 1.5446E-01 114 1.6613E-02 115 -1.1284E-01116 -4.1412E-01 117 -7.4695E-01

THE SUM OF SQUARES IS 2.02977397E+01PARROT:PARROT: l-a-vFILE NAME: /SCREEN/:



VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV V1 -3.51330464E+04 -8.07889381E+04 -8.07889381E+04 1.09339916E+00 V2 -9.53856768E+01 -6.06390432E+01 -6.06390432E+01 1.00740355E+00 V3 -1.32945869E+05 -1.63337184E+05 -1.63337184E+05 3.78262743E+00 V4 7.81857785E+01 9.15407113E+01 9.15407113E+01 4.47266087E+00

NUMBER OF OPTIMIZING VARIABLES : 4 ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO THE SUM OF SQUARES HAS CHANGED FROM 2.15713440E+01 TO 2.02977397E+01 DEGREES OF FREEDOM 113. REDUCED SUM OF SQUARES 1.79626015E-01PARROT: rescalePARROT: optimizeNumber of iterations /100/: The following output is provided by subroutine VA05A






THE FINAL SOLUTION CALCULATED BY VA05A REQUIRED 4 iterations 1 1.0001E+00 2 1.0001E+00 3 1.0001E+00 4 1.0000E+00

1 4.3827E-01 2 1.2341E-01 3 1.1674E+00 4 5.8846E-02 5 5.8846E-02 6 -8.4118E-02 7 -2.6850E-01 8 -1.7820E-01 9 -2.3491E-01 10 -3.8623E-01 11 -5.1930E-01 12 -5.4914E-01 13 -5.5121E-01 14 -4.3391E-01 15 -2.2916E-01 16 -3.6874E-01 17 -1.9687E-01 18 -2.2252E-01 19 -9.0675E-02 20 -9.1345E-02 21 1.3605E+00 22 1.0591E+00 23 8.4799E-01 24 8.2549E-01 25 -1.5172E-01 26 -1.1191E-01 27 9.5224E-01 28 9.5224E-01 29 5.7878E-02 30 2.6260E-02 31 1.9226E-01 32 2.8497E-01 33 9.2161E-02 34 2.1042E-01 35 2.0510E-02 36 -1.0607E-01 37 -1.4687E-03 38 3.6276E-01 39 3.6276E-01 40 3.0518E-01 41 3.8416E-01 42 3.8416E-01 43 1.3209E-01 44 -5.5529E-02 45 -1.4736E-01 46 -1.2913E-01 47 -6.9387E-02 48 -1.5970E-01 49 -1.0670E-01 50 8.0371E-03 51 -2.0466E-01 52 -7.3894E-02 53 1.4319E-01 54 1.4319E-01 55 1.7084E-01 56 2.9569E-01 57 2.5307E-01 58 2.6877E-01 59 4.4053E-01 60 -4.2456E-01 61 -5.5160E-01 62 -5.0383E-01 63 -5.6139E-01 64 -5.3034E-01 65 -4.3864E-01 66 -3.0942E-01 67 -2.0537E-01 68 -5.0308E-01 69 -4.1314E-01 70 -2.6225E-01 71 -4.3091E-01 72 -1.9764E-01 73 -1.4446E-01 74 -9.4482E-02 75 2.2420E-01 76 5.1241E-01 77 2.0497E-01 78 9.3922E-02 79 5.2267E-02 80 1.1045E-01 81 1.3353E-01 82 1.6402E+00 83 1.5762E+00 84 1.5634E-02 85 4.9091E-02 86 -9.5058E-03 87 -5.4749E-02 88 -2.0253E-01 89 4.9736E-02 90 2.8209E-02 91 -3.9760E-02 92 1.9307E-01 93 1.0664E-01 94 8.9415E-02 95 1.8330E-01 96 1.2995E-01 97 3.0490E-01 98 2.5595E-01 99 -1.4452E-02 100 2.7113E-02101 -1.9229E-02 102 -5.2279E-02 103 -1.6637E-01 104 -3.0493E-01 105 -2.3757E-01106 -1.9446E-01 107 -8.5994E-02 108 -1.5314E-01 109 -1.5314E-01 110 3.4418E-02111 3.3912E-02 112 9.2135E-02 113 1.5393E-01 114 1.6044E-02 115 -1.1345E-01116 -4.1479E-01 117 -7.4765E-01

THE SUM OF SQUARES IS 2.02977003E+01PARROT:PARROT:PARROT:PARROT: rescalePARROT: optimizeNumber of iterations /100/: The following output is provided by subroutine VA05A






THE FINAL SOLUTION CALCULATED BY VA05A REQUIRED 4 iterations 1 1.0000E+00 2 1.0000E+00 3 1.0001E+00 4 1.0000E+00

1 4.3827E-01 2 1.2341E-01 3 1.1674E+00 4 5.8843E-02 5 5.8843E-02 6 -8.4123E-02 7 -2.6851E-01 8 -1.7821E-01 9 -2.3493E-01 10 -3.8626E-01 11 -5.1933E-01 12 -5.4919E-01 13 -5.5128E-01 14 -4.3400E-01 15 -2.2927E-01

16 -3.6888E-01 17 -1.9703E-01 18 -2.2272E-01 19 -9.0917E-02 20 -9.1618E-02 21 1.3605E+00 22 1.0591E+00 23 8.4799E-01 24 8.2549E-01 25 -1.5173E-01 26 -1.1192E-01 27 9.5223E-01 28 9.5223E-01 29 5.7856E-02 30 2.6229E-02 31 1.9222E-01 32 2.8492E-01 33 9.2091E-02 34 2.1034E-01 35 2.0402E-02 36 -1.0621E-01 37 -1.6323E-03 38 3.6256E-01 39 3.6256E-01 40 3.0494E-01 41 3.8416E-01 42 3.8416E-01 43 1.3209E-01 44 -5.5530E-02 45 -1.4736E-01 46 -1.2913E-01 47 -6.9397E-02 48 -1.5971E-01 49 -1.0672E-01 50 8.0069E-03 51 -2.0470E-01 52 -7.3947E-02 53 1.4312E-01 54 1.4312E-01 55 1.7076E-01 56 2.9558E-01 57 2.5293E-01 58 2.6861E-01 59 4.4033E-01 60 -4.2456E-01 61 -5.5160E-01 62 -5.0384E-01 63 -5.6139E-01 64 -5.3034E-01 65 -4.3865E-01 66 -3.0943E-01 67 -2.0539E-01 68 -5.0311E-01 69 -4.1318E-01 70 -2.6230E-01 71 -4.3098E-01 72 -1.9773E-01 73 -1.4457E-01 74 -9.4618E-02 75 2.2404E-01 76 5.1241E-01 77 2.0497E-01 78 9.3920E-02 79 5.2264E-02 80 1.1044E-01 81 1.3352E-01 82 1.6402E+00 83 1.5762E+00 84 1.5604E-02 85 4.9052E-02 86 -9.5589E-03 87 -5.4819E-02 88 -2.0262E-01 89 4.9628E-02 90 2.8073E-02 91 -3.9760E-02 92 1.9307E-01 93 1.0664E-01 94 8.9412E-02 95 1.8329E-01 96 1.2994E-01 97 3.0489E-01 98 2.5593E-01 99 -1.4483E-02 100 2.7074E-02101 -1.9282E-02 102 -5.2349E-02 103 -1.6645E-01 104 -3.0493E-01 105 -2.3757E-01106 -1.9446E-01 107 -8.5997E-02 108 -1.5314E-01 109 -1.5314E-01 110 3.4408E-02111 3.3897E-02 112 9.2113E-02 113 1.5390E-01 114 1.6005E-02 115 -1.1351E-01116 -4.1487E-01 117 -7.4774E-01

THE SUM OF SQUARES IS 2.02976923E+01PARROT:PARROT:PARROT: @@PARROT: @@ FINALLY, LIST THE RESULTPARROT: @@PARROT: list-resultFULL OR CONDENSED FORMAT: /C/:FILE NAME: /SCREEN/:

=================================================== OUTPUT FROM P A R R O T. DATE 2014. 6. 4 18:32:33 ===================================================

*** SUCCESSFUL OPTIMIZATION. *** NUMBER OF ITERATIONS: 5

== OPTIMIZING CONDITIONS ==

RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N MINIMUM SAVE ON FILE: Y ERROR FOR INEQUALITIES = 1.00000000E+00 RELATIVE STEP FOR CALCULATION OF DERIVATIVES = 1.00000000E-04 ARGUMENTS FOR SUBROUTINE VA05AD (HSL) MAXFUN = 100 DMAX = 1.00000000E+02 H = 1.00000000E-04 ACC = (INITIAL SUM OF SQUARES) * 1.00000000E-03



VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV V1 -3.51365597E+04 -3.51365597E+04 -3.51365597E+04 2.46939568E+00 V2 -9.53952153E+01 -9.53952153E+01 -9.53952153E+01 6.29664195E-01 V3 -1.32972460E+05 -1.32959164E+05 -1.32959164E+05 3.97449927E+00 V4 7.81857785E+01 7.81857785E+01 7.81857785E+01 4.46532151E+00

NUMBER OF OPTIMIZING VARIABLES : 4 ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO THE SUM OF SQUARES HAS CHANGED FROM 2.02977003E+01 TO 2.02976923E+01 DEGREES OF FREEDOM 113. REDUCED SUM OF SQUARES 1.79625595E-01

Sorry, LIST-DATA disabled for this database

====== BLOCK NUMBER 1

DEFINED CONSTANTS P0=10132510 LOGDC(F...,AL,NI)=-12.6 -12.56 0.10 4.3827E-02 0.438311 LOGDC(F...,AL,NI)=-12.56 -12.55 0.10 1.2341E-02 0.123412 LOGDC(F...,AL,NI)=-12.65 -12.53 0.10 0.1167 1.16713 LOGDC(F...,AL,NI)=-12.52 -12.51 0.10 5.8843E-03 5.8843E-0214 LOGDC(F...,AL,NI)=-12.52 -12.51 0.10 5.8843E-03 5.8843E-0215 LOGDC(F...,AL,NI)=-12.48 -12.49 0.10 -8.4123E-03 -8.4123E-0216 LOGDC(F...,AL,NI)=-12.43 -12.46 0.10 -2.6851E-02 -0.268517 LOGDC(F...,AL,NI)=-12.41 -12.43 0.10 -1.7821E-02 -0.178218 LOGDC(F...,AL,NI)=-12.37 -12.39 0.10 -2.3493E-02 -0.234919 LOGDC(F...,AL,NI)=-12.32 -12.36 0.10 -3.8626E-02 -0.386320 LOGDC(F...,AL,NI)=-12.28 -12.33 0.10 -5.1933E-02 -0.519321 LOGDC(F...,AL,NI)=-12.24 -12.29 0.10 -5.4919E-02 -0.549222 LOGDC(F...,AL,NI)=-12.2 -12.26 0.10 -5.5128E-02 -0.551323 LOGDC(F...,AL,NI)=-12.18 -12.22 0.10 -4.3400E-02 -0.434024 LOGDC(F...,AL,NI)=-12.16 -12.18 0.10 -2.2927E-02 -0.229325 LOGDC(F...,AL,NI)=-12.1 -12.14 0.10 -3.6888E-02 -0.368926 LOGDC(F...,AL,NI)=-12.08 -12.10 0.10 -1.9703E-02 -0.197027 LOGDC(F...,AL,NI)=-12.02 -12.04 0.10 -2.2272E-02 -0.222728 LOGDC(F...,AL,NI)=-11.98 -11.99 0.10 -9.0917E-03 -9.0917E-0229 LOGDC(F...,AL,NI)=-11.94 -11.95 0.10 -9.1618E-03 -9.1618E-0230 LOGDC(F...,AL,NI)=-13 -12.86 0.10 0.1360 1.36031 LOGDC(F...,AL,NI)=-12.96 -12.85 0.10 0.1059 1.05932 LOGDC(F...,AL,NI)=-12.92 -12.84 0.10 8.4799E-02 0.848033 LOGDC(F...,AL,NI)=-12.9 -12.82 0.10 8.2549E-02 0.825534 LOGDC(F...,AL,NI)=-12.77 -12.79 0.10 -1.5173E-02 -0.151735 LOGDC(F...,AL,NI)=-12.74 -12.75 0.10 -1.1192E-02 -0.111936 LOGDC(F...,AL,NI)=-12.82 -12.72 0.10 9.5223E-02 0.952237 LOGDC(F...,AL,NI)=-12.82 -12.72 0.10 9.5223E-02 0.952238 LOGDC(F...,AL,NI)=-12.69 -12.68 0.10 5.7856E-03 5.7856E-0239 LOGDC(F...,AL,NI)=-12.65 -12.65 0.10 2.6229E-03 2.6229E-0240 LOGDC(F...,AL,NI)=-12.64 -12.62 0.10 1.9222E-02 0.192241 LOGDC(F...,AL,NI)=-12.61 -12.58 0.10 2.8492E-02 0.284942 LOGDC(F...,AL,NI)=-12.55 -12.54 0.10 9.2091E-03 9.2091E-0243 LOGDC(F...,AL,NI)=-12.53 -12.51 0.10 2.1034E-02 0.210344 LOGDC(F...,AL,NI)=-12.47 -12.47 0.10 2.0402E-03 2.0402E-0245 LOGDC(F...,AL,NI)=-12.41 -12.42 0.10 -1.0621E-02 -0.106246 LOGDC(F...,AL,NI)=-12.38 -12.38 0.10 -1.6323E-04 -1.6323E-0347 LOGDC(F...,AL,NI)=-12.36 -12.32 0.10 3.6256E-02 0.362648 LOGDC(F...,AL,NI)=-12.36 -12.32 0.10 3.6256E-02 0.362649 LOGDC(F...,AL,NI)=-12.3 -12.27 0.10 3.0494E-02 0.304950 LOGDC(F...,AL,NI)=-13.23 -13.19 0.10 3.8416E-02 0.384251 LOGDC(F...,AL,NI)=-13.23 -13.19 0.10 3.8416E-02 0.384252 LOGDC(F...,AL,NI)=-13.19 -13.18 0.10 1.3209E-02 0.132153 LOGDC(F...,AL,NI)=-13.15 -13.16 0.10 -5.5530E-03 -5.5530E-0254 LOGDC(F...,AL,NI)=-13.12 -13.13 0.10 -1.4736E-02 -0.147455 LOGDC(F...,AL,NI)=-13.09 -13.10 0.10 -1.2913E-02 -0.129156 LOGDC(F...,AL,NI)=-13.06 -13.07 0.10 -6.9397E-03 -6.9397E-0257 LOGDC(F...,AL,NI)=-13.02 -13.04 0.10 -1.5971E-02 -0.159758 LOGDC(F...,AL,NI)=-12.99 -13.00 0.10 -1.0672E-02 -0.106759 LOGDC(F...,AL,NI)=-12.96 -12.96 0.10 8.0069E-04 8.0069E-0360 LOGDC(F...,AL,NI)=-12.91 -12.93 0.10 -2.0470E-02 -0.204761 LOGDC(F...,AL,NI)=-12.88 -12.89 0.10 -7.3947E-03 -7.3947E-0262 LOGDC(F...,AL,NI)=-12.86 -12.85 0.10 1.4312E-02 0.143163 LOGDC(F...,AL,NI)=-12.86 -12.85 0.10 1.4312E-02 0.143164 LOGDC(F...,AL,NI)=-12.83 -12.81 0.10 1.7076E-02 0.170865 LOGDC(F...,AL,NI)=-12.8 -12.77 0.10 2.9558E-02 0.295666 LOGDC(F...,AL,NI)=-12.75 -12.72 0.10 2.5293E-02 0.252967 LOGDC(F...,AL,NI)=-12.71 -12.68 0.10 2.6861E-02 0.268668 LOGDC(F...,AL,NI)=-12.67 -12.63 0.10 4.4033E-02 0.440370 LOGDC(F...,AL,NI)=-13.5 -13.54 0.10 -4.2456E-02 -0.424671 LOGDC(F...,AL,NI)=-13.47 -13.53 0.10 -5.5160E-02 -0.551672 LOGDC(F...,AL,NI)=-13.45 -13.50 0.10 -5.0384E-02 -0.503873 LOGDC(F...,AL,NI)=-13.42 -13.48 0.10 -5.6139E-02 -0.561474 LOGDC(F...,AL,NI)=-13.39 -13.44 0.10 -5.3034E-02 -0.530375 LOGDC(F...,AL,NI)=-13.36 -13.40 0.10 -4.3865E-02 -0.438676 LOGDC(F...,AL,NI)=-13.34 -13.37 0.10 -3.0943E-02 -0.309477 LOGDC(F...,AL,NI)=-13.31 -13.33 0.10 -2.0539E-02 -0.205478 LOGDC(F...,AL,NI)=-13.24 -13.29 0.10 -5.0311E-02 -0.503179 LOGDC(F...,AL,NI)=-13.22 -13.26 0.10 -4.1318E-02 -0.4132

80 LOGDC(F...,AL,NI)=-13.19 -13.22 0.10 -2.6230E-02 -0.262381 LOGDC(F...,AL,NI)=-13.13 -13.17 0.10 -4.3098E-02 -0.431082 LOGDC(F...,AL,NI)=-13.12 -13.14 0.10 -1.9773E-02 -0.197783 LOGDC(F...,AL,NI)=-13.08 -13.09 0.10 -1.4457E-02 -0.144684 LOGDC(F...,AL,NI)=-13.04 -13.05 0.10 -9.4618E-03 -9.4618E-0285 LOGDC(F...,AL,NI)=-13.03 -13.01 0.10 2.2404E-02 0.224090 LOGDC(F...,AL,NI)=-13.97 -13.92 0.10 5.1241E-02 0.512491 LOGDC(F...,AL,NI)=-13.92 -13.90 0.10 2.0497E-02 0.205092 LOGDC(F...,AL,NI)=-13.88 -13.87 0.10 9.3920E-03 9.3920E-0293 LOGDC(F...,AL,NI)=-13.85 -13.84 0.10 5.2264E-03 5.2264E-0294 LOGDC(F...,AL,NI)=-13.82 -13.81 0.10 1.1044E-02 0.110495 LOGDC(F...,AL,NI)=-13.78 -13.77 0.10 1.3352E-02 0.133596 LOGDC(F...,AL,NI)=-13.9 -13.74 0.10 0.1640 1.64097 LOGDC(F...,AL,NI)=-13.85 -13.69 0.10 0.1576 1.57698 LOGDC(F...,AL,NI)=-13.65 -13.65 0.10 1.5604E-03 1.5604E-0299 LOGDC(F...,AL,NI)=-13.62 -13.62 0.10 4.9052E-03 4.9052E-02100 LOGDC(F...,AL,NI)=-13.57 -13.57 0.10 -9.5589E-04 -9.5589E-03101 LOGDC(F...,AL,NI)=-13.52 -13.53 0.10 -5.4819E-03 -5.4819E-02102 LOGDC(F...,AL,NI)=-13.47 -13.49 0.10 -2.0262E-02 -0.2026103 LOGDC(F...,AL,NI)=-13.45 -13.45 0.10 4.9628E-03 4.9628E-02104 LOGDC(F...,AL,NI)=-13.4 -13.40 0.10 2.8073E-03 2.8073E-02110 LOGDC(F...,AL,NI)=-14.32 -14.32 0.10 -3.9760E-03 -3.9760E-02111 LOGDC(F...,AL,NI)=-14.32 -14.30 0.10 1.9307E-02 0.1931112 LOGDC(F...,AL,NI)=-14.28 -14.27 0.10 1.0664E-02 0.1066113 LOGDC(F...,AL,NI)=-14.25 -14.24 0.10 8.9412E-03 8.9412E-02114 LOGDC(F...,AL,NI)=-14.22 -14.20 0.10 1.8329E-02 0.1833115 LOGDC(F...,AL,NI)=-14.17 -14.16 0.10 1.2994E-02 0.1299116 LOGDC(F...,AL,NI)=-14.15 -14.12 0.10 3.0489E-02 0.3049117 LOGDC(F...,AL,NI)=-14.1 -14.07 0.10 2.5593E-02 0.2559118 LOGDC(F...,AL,NI)=-14.03 -14.03 0.10 -1.4483E-03 -1.4483E-02119 LOGDC(F...,AL,NI)=-14 -14.00 0.10 2.7074E-03 2.7074E-02120 LOGDC(F...,AL,NI)=-13.95 -13.95 0.10 -1.9282E-03 -1.9282E-02121 LOGDC(F...,AL,NI)=-13.9 -13.91 0.10 -5.2349E-03 -5.2349E-02122 LOGDC(F...,AL,NI)=-13.85 -13.87 0.10 -1.6645E-02 -0.1665130 LOGDC(F...,AL,NI)=-14.73 -14.76 0.10 -3.0493E-02 -0.3049131 LOGDC(F...,AL,NI)=-14.71 -14.73 0.10 -2.3757E-02 -0.2376132 LOGDC(F...,AL,NI)=-14.68 -14.70 0.10 -1.9446E-02 -0.1945133 LOGDC(F...,AL,NI)=-14.66 -14.67 0.10 -8.5997E-03 -8.5997E-02134 LOGDC(F...,AL,NI)=-14.61 -14.63 0.10 -1.5314E-02 -0.1531135 LOGDC(F...,AL,NI)=-14.61 -14.63 0.10 -1.5314E-02 -0.1531136 LOGDC(F...,AL,NI)=-14.58 -14.58 0.10 3.4408E-03 3.4408E-02137 LOGDC(F...,AL,NI)=-14.54 -14.54 0.10 3.3897E-03 3.3897E-02138 LOGDC(F...,AL,NI)=-14.5 -14.49 0.10 9.2113E-03 9.2113E-02139 LOGDC(F...,AL,NI)=-14.46 -14.44 0.10 1.5390E-02 0.1539140 LOGDC(F...,AL,NI)=-14.41 -14.41 0.10 1.6005E-03 1.6005E-02141 LOGDC(F...,AL,NI)=-14.35 -14.36 0.10 -1.1351E-02 -0.1135142 LOGDC(F...,AL,NI)=-14.27 -14.31 0.10 -4.1487E-02 -0.4149143 LOGDC(F...,AL,NI)=-14.2 -14.27 0.10 -7.4774E-02 -0.7477

PARROT:PARROT:PARROT: set-inter --OK---PARROT:PARROT: CPU time 3 seconds


SYS:

SYS:SYS: @@ exg2_plot.DCMSYS:SYS: @@------------------------------------------------------------------SYS: @@ FILE FOR PLOTTING THE RESULT AFTER THE OPTIMIZATION. HERESYS: @@ DIFFUSIVITIES CALCULATED FROM THE OPTIMIZED VARIABLES ARESYS: @@ COMPARED WITH EXPERIMENTALLY MEASURED ONES.SYS: @@------------------------------------------------------------------SYS:SYS: @@SYS: @@ GO TO PARROT AND READ THE FILE CONTAINING THE RESULT FROMSYS: @@ THE OPTIMIZATION.SYS: @@SYS: go dic_parrot attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL



PARROT: set-store-file optPARROT:PARROT: @@PARROT: @@ GO TO POLY3 AND STEP IN X(AL)PARROT: @@PARROT: go p-3 attempt to request license:TC_FULL got license :TC_FULL releasing license :DIC_FULL

POLY version 3.32POLY_3: s-c n=1,p=101325,t=1573POLY_3: s-c x(al)=.1POLY_3: c-e,,,, Using global minimization procedure Calculated 137 grid points in 0 s Found the set of lowest grid points in 0 s Calculated POLY solution 0 s, total time 0 sPOLY_3: add,,POLY_3:POLY_3: s-a-v 1 x(al) 0.0001 .20 0.001,,,,POLY_3: stepOption? /NORMAL/: Step will start from axis value 0.100000...OK

Phase Region from 0.100000 for: FCC_A1 Global test at 1.08000E-01 .... OK Global test at 1.18000E-01 .... OK Global test at 1.28000E-01 .... OK Global test at 1.38000E-01 .... OK Global test at 1.48000E-01 .... OK Global test at 1.58000E-01 .... OK Global test at 1.68000E-01 .... OK Global test at 1.78000E-01 .... OK Global test at 1.88000E-01 .... OK Global test at 1.98000E-01 .... OK Terminating at 0.200000 Calculated 103 equilibria

Phase Region from 0.100000 for:

FCC_A1 Global test at 9.20000E-02 .... OK Global test at 8.20000E-02 .... OK Global test at 7.20000E-02 .... OK Global test at 6.20000E-02 .... OK Global test at 5.20000E-02 .... OK Global test at 4.20000E-02 .... OK Global test at 3.20000E-02 .... OK Global test at 2.20000E-02 .... OK Global test at 1.20000E-02 .... OK Global test at 2.00000E-03 .... OK Terminating at 0.100000E-03 Calculated 103 equilibria *** Buffer saved on file: RESULT.POLY3POLY_3: @@POLY_3: @@ REPEATE THE PROCEDURE FOR SOME OTHER TEMPERATURES.POLY_3: @@POLY_3: s-c t=1523,x(al)=.1POLY_3: c-e,,,,,,, Using global minimization procedure Calculated 137 grid points in 0 s Found the set of lowest grid points in 0 s Calculated POLY solution 0 s, total time 0 sPOLY_3: s-a-v 1 x(al) 0.0001 .20 0.001,,,,POLY_3: stepOption? /NORMAL/: Step will start from axis value 0.100000...OK


Phase Region from 0.100000 for: FCC_A1 Global test at 9.20000E-02 .... OK Global test at 8.20000E-02 .... OK Global test at 7.20000E-02 .... OK Global test at 6.20000E-02 .... OK Global test at 5.20000E-02 .... OK Global test at 4.20000E-02 .... OK Global test at 3.20000E-02 .... OK Global test at 2.20000E-02 .... OK Global test at 1.20000E-02 .... OK Global test at 2.00000E-03 .... OK Terminating at 0.100000E-03 Calculated 103 equilibria *** Buffer saved on file: RESULT.POLY3POLY_3: s-c t=1473,x(al)=.1POLY_3: c-e,,,,,,, Using global minimization procedure Calculated 137 grid points in 0 s Found the set of lowest grid points in 0 s Calculated POLY solution 0 s, total time 0 sPOLY_3: s-a-v 1 x(al) 0.0001 .20 0.001,,,,POLY_3: stepOption? /NORMAL/: Step will start from axis value 0.100000...OK

Phase Region from 0.100000 for: FCC_A1 Global test at 1.08000E-01 .... OK

Global test at 1.18000E-01 .... OK Global test at 1.28000E-01 .... OK Global test at 1.38000E-01 .... OK Global test at 1.48000E-01 .... OK Global test at 1.58000E-01 .... OK Global test at 1.68000E-01 .... OK Global test at 1.78000E-01 .... OK Global test at 1.88000E-01 .... OK Global test at 1.98000E-01 .... OK Terminating at 0.200000 Calculated 103 equilibria



Phase Region from 0.100000 for: FCC_A1 Global test at 9.20000E-02 .... OK Global test at 8.20000E-02 .... OK Global test at 7.20000E-02 .... OK Global test at 6.20000E-02 .... OK Global test at 5.20000E-02 .... OK Global test at 4.20000E-02 .... OK Global test at 3.20000E-02 .... OK Global test at 2.20000E-02 .... OK Global test at 1.20000E-02 .... OK Global test at 2.00000E-03 .... OK Terminating at 0.100000E-03 Calculated 103 equilibria *** Buffer saved on file: RESULT.POLY3POLY_3: s-c t=1373,x(al)=.1POLY_3: c-e,,,,,,, Using global minimization procedure Calculated 137 grid points in 0 s Found the set of lowest grid points in 0 s

Calculated POLY solution 0 s, total time 0 sPOLY_3: s-a-v 1 x(al) 0.0001 .20 0.001,,,,POLY_3: stepOption? /NORMAL/: Step will start from axis value 0.100000...OK




Phase Region from 0.100000 for: FCC_A1 Global test at 9.20000E-02 .... OK Global test at 8.20000E-02 .... OK Global test at 7.20000E-02 .... OK Global test at 6.20000E-02 .... OK Global test at 5.20000E-02 .... OK Global test at 4.20000E-02 .... OK Global test at 3.20000E-02 .... OK Global test at 2.20000E-02 .... OK

Global test at 1.20000E-02 .... OK Global test at 2.00000E-03 .... OK Terminating at 0.100000E-03 Calculated 103 equilibria *** Buffer saved on file: RESULT.POLY3POLY_3: s-c t=1273,x(al)=.1POLY_3: c-e,,,,,,, Using global minimization procedure Calculated 137 grid points in 0 s Found the set of lowest grid points in 0 s Calculated POLY solution 0 s, total time 0 sPOLY_3: s-a-v 1 x(al) 0.0001 .20 0.001,,,,POLY_3: stepOption? /NORMAL/: Step will start from axis value 0.100000...OK


Phase Region from 0.100000 for: FCC_A1 Global test at 9.20000E-02 .... OK Global test at 8.20000E-02 .... OK Global test at 7.20000E-02 .... OK Global test at 6.20000E-02 .... OK Global test at 5.20000E-02 .... OK Global test at 4.20000E-02 .... OK Global test at 3.20000E-02 .... OK Global test at 2.20000E-02 .... OK Global test at 1.20000E-02 .... OK Global test at 2.00000E-03 .... OK Terminating at 0.100000E-03 Calculated 103 equilibria *** Buffer saved on file: RESULT.POLY3POLY_3: @@POLY_3: @@ ENTER THE POST MODULE, PLOT THE DIFFUSIVITY ON THE Y-AXISPOLY_3: @@ AND MOLE-FRACTION AL ON THE X-AXIS.POLY_3: @@POLY_3: post

POLY-3 POSTPROCESSOR VERSION 3.2

POST:POST: s-d-a x m-f alPOST: s-d-a y logdc(fcc,al,al,ni)POST:POST: app y yama.expPROLOGUE NUMBER: /0/: 1DATASET NUMBER(s): /-1/: 1 2 3 4 5 6 7POST:POST:POST: s-t-m-s y TRUE MANUAL SCALING SET FOR Y-AXISPOST: s-s-s y n -15 -11.7POST: s-t-m-s y SEMI-MANUAL SCALING SET FOR Y-AXISPOST: plo SCREENPOST:POST:@?<Hit_return_to_continue>POST:POST: set-inter

POST: CPU time 3 seconds


-15.0

-14.5

-14.0

-13.5

-13.0

-12.5

-12.0

-11.5

LOG

DC

(FC

C,A

L,A

L,N

I)

0 0.05 0.10 0.15 0.20

MOLE_FRACTION AL

1573 1523 1473 1423 1373 1323 1273

THERMO-CALC (2014.06.04:18.32) : DATABASE:MOB2 N=1., P=1.01325E5, T=1273;

Deviation from local equilibrium


SYS:SYS:SYS:SYS:SYS:SYS: @@---------------------------------------------------------------------SYS: @@ SETUP FILE FOR CALCULATING THE GROWTH OF FERRITE INTO AUSTENITESYS: @@ WITH A LIMITED INTERFACE MOBILITY.SYS: @@ THIS IS ACHIEVED BY ADDING A GIBBS-ENERGY CONTRIBUTION TO THE FERRITESYS: @@ USING THE SET-SURFACE-ENERGY COMMAND.SYS: @@---------------------------------------------------------------------SYS:SYS:SYS: @@SYS: @@ RETRIEVE DATA FROM DATABASESYS: @@SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ USE A PUBLIC DATABASE FOR THERMODYNAMIC DATATDB_TCFE7: @@TDB_TCFE7: sw ptern Current database: TCS Public Ternary Alloys TDB v1.3

VA DEFINEDTDB_PTERN: def-sys fe c FE C DEFINEDTDB_PTERN: rej ph * all LIQUID:L FCC_A1 BCC_A2 HCP_A3 GRAPHITE CEMENTITE M7C3 M23C6 V3C2 REJECTEDTDB_PTERN: res ph bcc fcc BCC_A2 FCC_A1 RESTOREDTDB_PTERN: get REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’Alan Dinsdale, SGTE Data for Pure Elements, Calphad Vol 15(1991) p 317 -425, also in NPL Report DMA(A)195 Rev. August 1990’ ’P. Gustafson, Scan. J. Metall. vol 14, (1985) p 259-267 TRITA 0237 (1984); C-FE’ ’Pingfang Shi (2006), TCS PTERN Public Ternary Alloys Database, v1.2; Modified L0(BCC,Fe,C) and L0(BCC,Cr,C) parameters at high temperatures.’ -OK-TDB_PTERN:TDB_PTERN: @@TDB_PTERN: @@ SWITCH TO MOBILITY DATABASE TO RETRIEVE MOBILITY DATATDB_PTERN: @@TDB_PTERN: app mob2 Current database: TCS Alloys Mobility Database v2.4

VA DEFINED GAS:G REJECTEDAPP: def-sys fe c FE C DEFINEDAPP: rej ph * all BCC_A2 CEMENTITE DIAMOND_A4 FCC_A1 FE4N GRAPHITE

HCP_A3 KSI_CARBIDE LIQUID:L M23C6 M5C2 M7C3 REJECTEDAPP: res ph bcc fcc BCC_A2 FCC_A1 RESTOREDAPP: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’This parameter has not been assessed’ ’J. Agren: Scripta Met. 20(1986)1507-1510; C diffusion in fcc C-Fe’ ’B. Jönsson: Scand. J. Metall. 23(1994)201-208; Fe and Ni diffusion fcc Fe-Ni’ ’B. Jönsson: Z. Metallkunde 85(1994)498-501; C and N diffusion in bcc Cr-Fe-Ni’ ’B. Jönsson: Z. Metallkunde 83(1992)349-355; Cr, Co, Fe and Ni diffusion in bcc Fe’ -OK-APP:APP: @@APP: @@ ENTER THE DICTRA MONITORAPP: @@APP: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> @@DIC> @@ ENTER GLOBAL CONDITION T.DIC> @@DIC> set-cond glob T 0 1000; * N

DIC>DIC> @@DIC> @@ WE START BY ENTERING REGION ferrite AND austenite WHEREIN WEDIC> @@ PUT THE BCC AND FCC PHASE RESPECTIVELY. THE ferrite REGION ISDIC> @@ ASSUMED INITIALLY TO BE VERY THIN, 1E-9 METERS.DIC> @@DIC> enter-regionREGION NAME : ferriteDIC>DIC> enter-regionREGION NAME : austeniteATTACH TO REGION NAMED /FERRITE/:ATTACHED TO THE RIGHT OF FERRITE /YES/:DIC>DIC> @@DIC> @@ ENTER GRIDS INTO THE REGIONS.DIC> @@DIC> enter-gridREGION NAME : /FERRITE/: ferriteWIDTH OF REGION /1/: 1e-9TYPE /LINEAR/: linearNUMBER OF POINTS /50/: 16DIC>DIC> enter-grid austeniteWIDTH OF REGION /1/: 0.999e-6TYPE /LINEAR/: geoNUMBER OF POINTS /50/: 100VALUE OF R IN THE GEOMETRICAL SERIE : 1.07DIC>DIC> @@DIC> @@ ENTER ACTIVE PHASES INTO REGIONSDIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: activeREGION NAME : /FERRITE/: ferritePHASE TYPE /MATRIX/: matrix

PHASE NAME: /NONE/: bccDIC>DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: activeREGION NAME : /AUSTENITE/: austenitePHASE TYPE /MATRIX/: matrixPHASE NAME: /NONE/: fcc#1DIC>DIC>DIC>DIC> @@DIC> @@ ENTER INITIAL COMPOSITION INTO BCC.DIC> @@DIC> enter-compositionREGION NAME : /FERRITE/: ferritePHASE NAME: /BCC_A2/: bccCOMPOSITION TYPE /MOLE_FRACTION/: w-pPROFILE FOR /C/: CTYPE /LINEAR/: linearVALUE OF FIRST POINT : 0.019091893VALUE OF LAST POINT : /1.9091893E-2/: 0.019091893DIC>DIC> @@DIC> @@ ENTER INITIAL COMPOSITION INTO FCC.DIC> @@DIC> enter-compositionREGION NAME : /AUSTENITE/: austenitePHASE NAME: /FCC_A1/: fcc#1COMPOSITION TYPE /MOLE_FRACTION/: w-pPROFILE FOR /C/: CTYPE /LINEAR/: linearVALUE OF FIRST POINT : 0.0191VALUE OF LAST POINT : /1.91E-2/: 0.0191DIC>DIC> s-a-s-v 1E-6,,,,,,,,,, STARTING VALUES WILL BE TAKEN FROM PROFILESDIC>DIC> @@DIC> @@ SAVE THE SETUP ON A NEW STORE FILE AND EXITDIC> @@DIC> save exh1 yDIC>DIC> set-inter --OK---DIC>DIC> CPU time 2 seconds


SYS:SYS:SYS:SYS:SYS:SYS: @@SYS: @@ READ THE SETUP FROM FILE AND START THE SIMULATIONSYS: @@SYS:SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> read exh1 OKDIC>DIC> @@DIC> @@ SET THE SIMULATION TIMEDIC> @@DIC> set-sim-timeEND TIME FOR INTEGRATION /.1/: 2.5E-3AUTOMATIC TIMESTEP CONTROL /YES/: YESMAX TIMESTEP DURING INTEGRATION /2.5E-04/:INITIAL TIMESTEP : /1E-07/: 1E-5SMALLEST ACCEPTABLE TIMESTEP : /1E-07/: 1E-5DIC>DIC>DIC> @@DIC> @@ START THE SIMULATIONDIC> @@DIC> sim Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set Trying old scheme 3 Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: C = 8.8825328568563E-04 FE = 1 TOTAL SIZE OF SYSTEM: 1E-06 [m] U-FRACTION IN SYSTEM: C = 8.8825328568563E-04 FE = 1 TOTAL SIZE OF SYSTEM: 1E-06 [m] 13 GRIDPOINT(S) ADDED TO CELL #1 REGION: FERRITE 5 GRIDPOINT(S) ADDED TO CELL #1 REGION: AUSTENITE Forcing automatic start values Automatic start values will be set 2.01948391736579022E-028 TIME = 0.10000000E-04 DT = 0.10000000E-04 SUM OF SQUARES = 0.20194839E-27 CELL # 1 VELOCITY AT INTERFACE # 2 IS 0.19313490E-01 AND 0.19313490E-01 POSITION OF INTERFACE FERRITE / AUSTENITE IS 0.19413490E-06 U-FRACTION IN SYSTEM: C = 8.88752468815206E-04 FE = 1 TOTAL SIZE OF SYSTEM: 1E-06 [m]

17 GRIDPOINT(S) REMOVED FROM CELL #1 REGION: FERRITE 18 GRIDPOINT(S) REMOVED FROM CELL #1 REGION: AUSTENITE

CPU time used in timestep 0 seconds 5 GRIDPOINT(S) ADDED TO CELL #1 REGION: FERRITE 4.45600150261693517E-018 TIME = 0.20000000E-04 DT = 0.10000000E-04 SUM OF SQUARES = 0.44560015E-17 CELL # 1 VELOCITY AT INTERFACE # 2 IS 0.11423515E-02 AND 0.11423515E-02 POSITION OF INTERFACE FERRITE / AUSTENITE IS 0.20555841E-06 U-FRACTION IN SYSTEM: C = 8.88752349393109E-04 FE = 1 TOTAL SIZE OF SYSTEM: 1E-06 [m]





CPU time used in timestep 0 seconds 4.75070599761058407E-021 TIME = 0.68633012E-04 DT = 0.13686469E-04 SUM OF SQUARES = 0.47507060E-20 CELL # 1 VELOCITY AT INTERFACE # 2 IS 0.83466837E-03 AND 0.83466837E-03 POSITION OF INTERFACE FERRITE / AUSTENITE IS 0.25032874E-06 U-FRACTION IN SYSTEM: C = 8.88749057971023E-04 FE = 1 TOTAL SIZE OF SYSTEM: 1E-06 [m]






CPU time used in timestep 0 seconds 1.30151256237559195E-018 TIME = 0.15311780E-03 DT = 0.19086305E-04 SUM OF SQUARES = 0.13015126E-17

CELL # 1 VELOCITY AT INTERFACE # 2 IS 0.65922715E-03 AND 0.65922715E-03 POSITION OF INTERFACE FERRITE / AUSTENITE IS 0.31086041E-06 U-FRACTION IN SYSTEM: C = 8.88744452759428E-04 FE = 1 TOTAL SIZE OF SYSTEM: 1E-06 [m]












7.88184622644019305E-020 TIME = 0.38187833E-03 DT = 0.31328074E-04 SUM OF SQUARES = 0.78818462E-19 CELL # 1 VELOCITY AT INTERFACE # 2 IS 0.48327521E-03 AND 0.48327521E-03 POSITION OF INTERFACE FERRITE / AUSTENITE IS 0.43615292E-06 U-FRACTION IN SYSTEM: C = 8.88739185604417E-04 FE = 1 TOTAL SIZE OF SYSTEM: 1E-06 [m]






















CPU time used in timestep 1 seconds 1.28327918458060297E-021 TIME = 0.19851506E-02 DT = 0.79866299E-04 SUM OF SQUARES = 0.12832792E-20 CELL # 1 VELOCITY AT INTERFACE # 2 IS 0.27596331E-03 AND 0.27596331E-03 POSITION OF INTERFACE FERRITE / AUSTENITE IS 0.95695403E-06

U-FRACTION IN SYSTEM: C = 8.88738563347414E-04 FE = 1 TOTAL SIZE OF SYSTEM: 1E-06 [m]

CPU time used in timestep 0 seconds 1.09187676932158549E-018 TIME = 0.20719054E-02 DT = 0.86754743E-04 SUM OF SQUARES = 0.10918768E-17 CELL # 1 VELOCITY AT INTERFACE # 2 IS 0.26542631E-03 AND 0.26542631E-03 POSITION OF INTERFACE FERRITE / AUSTENITE IS 0.97998103E-06 U-FRACTION IN SYSTEM: C = .00104330177892397 FE = 1 TOTAL SIZE OF SYSTEM: 1E-06 [m]












2.36977542140611149E-024 TIME = 0.24908594E-02 DT = 0.16086674E-04 SUM OF SQUARES = 0.23697754E-23 CELL # 1 VELOCITY AT INTERFACE # 2 IS 0.12780433E-05 AND 0.12780433E-05 POSITION OF INTERFACE FERRITE / AUSTENITE IS 0.99528629E-06 U-FRACTION IN SYSTEM: C = .00105822808412438 FE = 1 TOTAL SIZE OF SYSTEM: 1E-06 [m]

MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE DELETING TIME-RECORD FOR TIME 0.0000000 DELETING TIME-RECORD FOR TIME 0.10000000E-04 DELETING TIME-RECORD FOR TIME 0.20000000E-04 DELETING TIME-RECORD FOR TIME 0.30705825E-04 DELETING TIME-RECORD FOR TIME 0.42306547E-04 DELETING TIME-RECORD FOR TIME 0.54946543E-04 DELETING TIME-RECORD FOR TIME 0.68633012E-04 DELETING TIME-RECORD FOR TIME 0.83373854E-04 DELETING TIME-RECORD FOR TIME 0.99177865E-04 DELETING TIME-RECORD FOR TIME 0.11605943E-03 DELETING TIME-RECORD FOR TIME 0.13403149E-03 DELETING TIME-RECORD FOR TIME 0.15311780E-03 DELETING TIME-RECORD FOR TIME 0.17333887E-03 DELETING TIME-RECORD FOR TIME 0.19473143E-03 DELETING TIME-RECORD FOR TIME 0.21732844E-03 DELETING TIME-RECORD FOR TIME 0.24118416E-03 DELETING TIME-RECORD FOR TIME 0.26635213E-03 DELETING TIME-RECORD FOR TIME 0.29290853E-03 DELETING TIME-RECORD FOR TIME 0.32094117E-03 DELETING TIME-RECORD FOR TIME 0.35055026E-03 DELETING TIME-RECORD FOR TIME 0.38187833E-03 DELETING TIME-RECORD FOR TIME 0.41508028E-03 DELETING TIME-RECORD FOR TIME 0.45035199E-03 DELETING TIME-RECORD FOR TIME 0.48795827E-03 DELETING TIME-RECORD FOR TIME 0.52821891E-03 DELETING TIME-RECORD FOR TIME 0.57153722E-03 DELETING TIME-RECORD FOR TIME 0.61813132E-03 DELETING TIME-RECORD FOR TIME 0.66825992E-03 DELETING TIME-RECORD FOR TIME 0.72226553E-03 DELETING TIME-RECORD FOR TIME 0.78059752E-03 DELETING TIME-RECORD FOR TIME 0.84383663E-03 DELETING TIME-RECORD FOR TIME 0.91202708E-03 DELETING TIME-RECORD FOR TIME 0.98041273E-03 DELETING TIME-RECORD FOR TIME 0.10487745E-02 DELETING TIME-RECORD FOR TIME 0.11175421E-02 DELETING TIME-RECORD FOR TIME 0.11864971E-02 DELETING TIME-RECORD FOR TIME 0.12558532E-02 DELETING TIME-RECORD FOR TIME 0.13254524E-02 DELETING TIME-RECORD FOR TIME 0.13955636E-02 DELETING TIME-RECORD FOR TIME 0.14659459E-02 DELETING TIME-RECORD FOR TIME 0.15368840E-02 DELETING TIME-RECORD FOR TIME 0.16084102E-02 DELETING TIME-RECORD FOR TIME 0.16807362E-02 DELETING TIME-RECORD FOR TIME 0.17540410E-02 DELETING TIME-RECORD FOR TIME 0.18286671E-02 DELETING TIME-RECORD FOR TIME 0.19052843E-02 DELETING TIME-RECORD FOR TIME 0.19851506E-02 DELETING TIME-RECORD FOR TIME 0.20719054E-02 DELETING TIME-RECORD FOR TIME 0.22454149E-02 DELETING TIME-RECORD FOR TIME 0.23532274E-02 DELETING TIME-RECORD FOR TIME 0.24071337E-02 DELETING TIME-RECORD FOR TIME 0.24340869E-02 DELETING TIME-RECORD FOR TIME 0.24475635E-02 DELETING TIME-RECORD FOR TIME 0.24575635E-02

KEEPING TIME-RECORD FOR TIME 0.24747727E-02 AND FOR TIME 0.24908594E-02 WORKSPACE RECLAIMEDDIC>DIC> @@DIC> @@ GO TO THE POST PROCESSORDIC> @@DIC> post


POST-1:POST-1: @@POST-1: @@ SAVE THE FIRST PART OF THE SIMULATION (WITHOUT ANY ENERGY CONTRIBUTION)POST-1: @@ ON FILE, WE WILL COMPARE THE POSITION OF THE INTERFACE AS A FUNCTION OFPOST-1: @@ TIMEPOST-1: @@POST-1: s-d-a x time INFO: Time is set as independent variablePOST-1: s-d-a y posi aus lowPOST-1:POST-1: make noadd.exp y

POST-1:POST-1: @@POST-1: @@ RETURN TO THE DICTRA-MONITORPOST-1: @@POST-1: backDIC>DIC> @@DIC> @@ REREAD THE SETUP FROM FILE, SELECT THE FIRST TIMESTEPDIC> @@DIC> read exh1 OKDIC>DIC> sel-time first yes

TIMESTEP AT 0.00000000 SELECTED

DIC>DIC> @@DIC> @@ ADD A ENERGY CONTRIBUTION (NOTE: THE VALUE IS INTERNALLY MULTIPLIEDDIC> @@ BY THEMOLAR VOLUME) TO SIMULATE THE LIMITED PHASE INTERFACE MOBILITYDIC> @@DIC> set-surf FOR CELL #1: Function F(X,V)= V/2.056E-8; ENTERED FUNCTION :V/2.056E-08 FOR CELL #1DIC>DIC>DIC>DIC> @@DIC> @@ SET THE SIMULATION TIMEDIC> @@DIC> set-sim-timeEND TIME FOR INTEGRATION /.0025/: 2.5E-3AUTOMATIC TIMESTEP CONTROL /YES/: YESMAX TIMESTEP DURING INTEGRATION /2.5E-04/:INITIAL TIMESTEP : /1.60866743E-05/: 1E-5SMALLEST ACCEPTABLE TIMESTEP : /1E-05/: 1E-5DIC>DIC> @@DIC> @@ AND RESTART THE SIMULATIONDIC> @@DIC> sim Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set Trying old scheme 3 Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: C = 8.8825328568563E-04 FE = 1 TOTAL SIZE OF SYSTEM: 1E-06 [m] U-FRACTION IN SYSTEM: C = 8.8825328568563E-04 FE = 1 TOTAL SIZE OF SYSTEM: 1E-06 [m] 13 GRIDPOINT(S) ADDED TO CELL #1 REGION: FERRITE 5 GRIDPOINT(S) ADDED TO CELL #1 REGION: AUSTENITE Forcing automatic start values

Automatic start values will be set Forcing automatic start values Automatic start values will be set Forcing automatic start values Automatic start values will be set Forcing automatic start values Automatic start values will be set Forcing automatic start values Automatic start values will be set Forcing automatic start values Automatic start values will be set Forcing automatic start values Automatic start values will be set Forcing automatic start values Automatic start values will be set Forcing automatic start values Automatic start values will be set Forcing automatic start values Automatic start values will be set Forcing automatic start values Automatic start values will be set Forcing automatic start values Automatic start values will be set Forcing automatic start values Automatic start values will be set Forcing automatic start values Automatic start values will be set Forcing automatic start values Automatic start values will be set Forcing automatic start values Automatic start values will be set Forcing automatic start values Automatic start values will be set Forcing automatic start values Automatic start values will be set Forcing automatic start values Automatic start values will be set Forcing automatic start values Automatic start values will be set Forcing automatic start values Automatic start values will be set Forcing automatic start values Automatic start values will be set Forcing automatic start values Automatic start values will be set 3.43854850418184801E-019 TIME = 0.10000000E-04 DT = 0.10000000E-04 SUM OF SQUARES = 0.34385485E-18 CELL # 1 VELOCITY AT INTERFACE # 2 IS 0.65675201E-02 AND 0.65675201E-02 POSITION OF INTERFACE FERRITE / AUSTENITE IS 0.66675201E-07 U-FRACTION IN SYSTEM: C = 8.88748159316897E-04 FE = 1 TOTAL SIZE OF SYSTEM: 1E-06 [m]

18 GRIDPOINT(S) REMOVED FROM CELL #1 REGION: AUSTENITE










MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE DELETING TIME-RECORD FOR TIME 0.0000000 DELETING TIME-RECORD FOR TIME 0.10000000E-04 DELETING TIME-RECORD FOR TIME 0.27331879E-04 DELETING TIME-RECORD FOR TIME 0.46054191E-04 DELETING TIME-RECORD FOR TIME 0.66146464E-04 DELETING TIME-RECORD FOR TIME 0.87600427E-04 DELETING TIME-RECORD FOR TIME 0.11041532E-03 DELETING TIME-RECORD FOR TIME 0.13459690E-03 DELETING TIME-RECORD FOR TIME 0.16015625E-03 DELETING TIME-RECORD FOR TIME 0.18711191E-03 DELETING TIME-RECORD FOR TIME 0.21549642E-03 DELETING TIME-RECORD FOR TIME 0.24534498E-03 DELETING TIME-RECORD FOR TIME 0.27670767E-03 DELETING TIME-RECORD FOR TIME 0.30964965E-03 DELETING TIME-RECORD FOR TIME 0.34424238E-03 DELETING TIME-RECORD FOR TIME 0.38058991E-03 DELETING TIME-RECORD FOR TIME 0.41880342E-03 DELETING TIME-RECORD FOR TIME 0.45903600E-03 DELETING TIME-RECORD FOR TIME 0.50146799E-03 DELETING TIME-RECORD FOR TIME 0.54630808E-03 DELETING TIME-RECORD FOR TIME 0.59385328E-03 DELETING TIME-RECORD FOR TIME 0.64445168E-03 DELETING TIME-RECORD FOR TIME 0.69853158E-03 DELETING TIME-RECORD FOR TIME 0.75658024E-03 DELETING TIME-RECORD FOR TIME 0.81886219E-03 DELETING TIME-RECORD FOR TIME 0.88573503E-03 DELETING TIME-RECORD FOR TIME 0.95292424E-03 DELETING TIME-RECORD FOR TIME 0.10202835E-02

DELETING TIME-RECORD FOR TIME 0.10878181E-02 DELETING TIME-RECORD FOR TIME 0.11555675E-02 DELETING TIME-RECORD FOR TIME 0.12237413E-02 DELETING TIME-RECORD FOR TIME 0.12921971E-02 DELETING TIME-RECORD FOR TIME 0.13609100E-02 DELETING TIME-RECORD FOR TIME 0.14297478E-02 DELETING TIME-RECORD FOR TIME 0.14987170E-02 DELETING TIME-RECORD FOR TIME 0.15679923E-02 DELETING TIME-RECORD FOR TIME 0.16374739E-02 DELETING TIME-RECORD FOR TIME 0.17073748E-02 DELETING TIME-RECORD FOR TIME 0.17775950E-02 DELETING TIME-RECORD FOR TIME 0.18482784E-02 DELETING TIME-RECORD FOR TIME 0.19193449E-02 DELETING TIME-RECORD FOR TIME 0.19909770E-02 DELETING TIME-RECORD FOR TIME 0.20632859E-02 DELETING TIME-RECORD FOR TIME 0.21364898E-02 DELETING TIME-RECORD FOR TIME 0.22108342E-02 DELETING TIME-RECORD FOR TIME 0.22868528E-02 DELETING TIME-RECORD FOR TIME 0.23531263E-02 DELETING TIME-RECORD FOR TIME 0.23996961E-02 DELETING TIME-RECORD FOR TIME 0.24324842E-02

KEEPING TIME-RECORD FOR TIME 0.24734432E-02 AND FOR TIME 0.24939226E-02 WORKSPACE RECLAIMEDDIC>DIC>DIC> set-inter --OK---DIC>DIC> CPU time 203 seconds


SYS:

SYS:SYS:SYS: @@SYS: @@ GO TO THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> read exh1 OKDIC>DIC> @@DIC> @@ GO TO THE POST PROCESSORDIC> @@DIC> post


POST-1:POST-1: @@POST-1: @@ SET THE DATA APPENDED FROM THE "EXP"-FILE TO BE REDPOST-1: @@POST-1: set-col for for redPOST-1:POST-1: @@POST-1: @@ WE WILL COMPARE THE POSITION OF THE INTERFACE AS A FUNCTION OF TIMEPOST-1: @@POST-1: s-d-a x time INFO: Time is set as independent variablePOST-1: s-d-a y posi aus lowPOST-1:POST-1: @@POST-1: @@ APPEND THE SIMULATION WITHOUT THE ENERGY CONTRIBUTION FROM FILEPOST-1: @@POST-1: app y noadd.exp 1; 1POST-1:POST-1: @@POST-1: @@ SET TITLE ON DIAGRAMPOST-1: @@POST-1: set-title Figure h1POST-1:POST-1: @@POST-1: @@ PLOT THE RESULTSPOST-1: @@POST-1: plot SCREEN



0

1

2

3

4

5

6

7

8

9

10

10-7

PO

SIT

ION

_OF

_IN

TE

RF

AC

E

0 5 10 15 20 2510-4

TIME

LOWER INTERFACE OF REGION "AUSTENITE#1" CELL # 1

DICTRA (2014-06-04:18.36.21) :Figure h1LOWER INTERFACE OF REGION "AUSTENITE#1"

CELL #1

Example h2

para-equilibrium in a Fe-Ni-C alloy α/γ

T = 973 K

γ●

ν

5E-4

α● ●● ●● ●●●


SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@---------------------------------------------------------------------SYS: @@ SETUP FILE FOR CALCULATION OF THE GROWTH OF FERRITE INTO AUSTENITESYS: @@ IN AN FE-2.02%NI-0.0885%C ALLOY USING THE PARA-EQUILIBRIUM MODEL.SYS: @@ THE RESULTS ARE COMPARED WITH EXPERIMENTAL INFORMATION FROM HUTCHINSONSYS: @@ ET AL. (MMT A 2004, IN PRESS).SYS: @@---------------------------------------------------------------------SYS:SYS:SYS: @@SYS: @@ RETRIEVE DATA FROM DATABASESYS: @@SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ SELECT DATABASE FOR THERMODYNAMIC DATATDB_TCFE7: @@TDB_TCFE7: sw tcfe7TDB_TCFE7: def-sys fe ni c FE NI C DEFINEDTDB_TCFE7: rej ph * all GAS:G LIQUID:L BCC_A2 FCC_A1 HCP_A3 DIAMOND_FCC_A4 GRAPHITE CEMENTITE M23C6 M7C3 M5C2 KSI_CARBIDE A1_KAPPA KAPPA FE4N_LP1 FECN_CHI LAVES_PHASE_C14 NBNI3 NI3TI REJECTEDTDB_TCFE7: res ph bcc fcc BCC_A2 FCC_A1 RESTOREDTDB_TCFE7: get REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’ ’P. Franke, estimated parameter within SGTE, 2007; Fe-C, Ni-C, Mo-C, C-Mn’ ’P. Gustafson, Scan. J. Metall., 14 (1985), 259-267; TRITA 0237 (1984); C -FE’ ’A. Gabriel, C. Chatillon, and I. Ansara, published in High Temp. Sci. (parameters listed in Calphad, 11 (1987), 203-218); C-NI’ ’A. Dinsdale, T. Chart, MTDS NPL, unpublished work (1986); FE-NI’ ’A. Gabriel, P. Gustafson, and I. Ansara, Calphad, 11 (1987), 203-218; TRITA-MAC 285 (1986); C-FE-NI’ ’X.-G. Lu, M. Selleby and B. Sundman, CALPHAD, Vol. 29, 2005, pp. 68-89; Molar volumes’ ’X.-G. Lu, Thermo-Calc Software AB, Sweden,2006; Molar volumes’ ’B.-J. Lee, unpublished revision (1991); C-Cr-Fe-Ni’ ’A. Markstrom, Swerea KIMAB, Sweden; Molar volumes’ -OK-TDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ SWITCH TO MOBILITY DATABASE TO RETRIEVE MOBILITY DATATDB_TCFE7: @@

TDB_TCFE7: app mobfe2 Current database: TCS Steels/Fe-Alloys Mobility Database v2.0


VA DEFINEDAPP: def-sys fe ni c FE NI C DEFINEDAPP: rej ph * all BCC_A2 CEMENTITE FCC_A1 FE4N_LP1 HCP_A3 LIQUID:L REJECTEDAPP: res ph bcc fcc BCC_A2 FCC_A1 RESTOREDAPP: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’This parameter has not been assessed’ ’J. Agren: Scripta Met. 20(1986)1507-1510; C diff in fcc C-Fe’ ’B. Jönsson: Z. Metallkunde 85(1994)502-509; C diffusion in fcc Cr-Fe-Ni’ ’B. Jönsson: Scand. J. Metall. 23(1994)201-208; Fe and Ni diffusion fcc Fe -Ni’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Ni self-diffusion’ ’B. Jönsson: Z. Metallkunde 85(1994)498-501; C and N diffusion in bcc Cr -Fe-Ni’ ’B. Jönsson: Z. Metallkunde 83(1992)349-355; Cr, Co, Fe and Ni diffusion in bcc Fe’ ’B. Jönsson: ISIJ International, 35(1995)1415-1421; Cr, Fe and Ni diffusion bcc Cr-Fe-Ni’ -OK-APP:APP: @@APP: @@ ENTER THE DICTRA MONITORAPP: @@APP: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> @@DIC> @@ ENTER GLOBAL CONDITION T.DIC> @@DIC> set-cond glob T 0 973; * N

DIC>DIC> @@DIC> @@ WE START BY ENTERING REGION ferrite AND austenite WHEREIN WEDIC> @@ PUT THE BCC AND FCC PHASE RESPECTIVELY. THE ferrite REGION ISDIC> @@ ASSUMED INITIALLY TO BE VERY THIN, 1E-9 METERS.DIC> @@DIC> enter-regionREGION NAME : ferriteDIC>DIC> enter-regionREGION NAME : austeniteATTACH TO REGION NAMED /FERRITE/:ATTACHED TO THE RIGHT OF FERRITE /YES/:DIC>DIC> @@DIC> @@ ENTER GRIDS INTO THE REGIONS.DIC> @@DIC> enter-gridREGION NAME : /FERRITE/: ferriteWIDTH OF REGION /1/: 1e-9TYPE /LINEAR/: linearNUMBER OF POINTS /50/: 10

DIC>DIC> enter-grid austeniteWIDTH OF REGION /1/: 50e-6TYPE /LINEAR/: geoNUMBER OF POINTS /50/: 64VALUE OF R IN THE GEOMETRICAL SERIE : 1.05DIC>DIC> @@DIC> @@ ENTER ACTIVE PHASES INTO REGIONSDIC> @@DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: activeREGION NAME : /FERRITE/: ferritePHASE TYPE /MATRIX/: matrixPHASE NAME: /NONE/: bccDIC>DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: activeREGION NAME : /AUSTENITE/: austenitePHASE TYPE /MATRIX/: matrixPHASE NAME: /NONE/: fcc#1DIC>DIC>DIC>DIC> @@DIC> @@ ENTER INITIAL COMPOSITION INTO BCC.DIC> @@DIC> enter-compositionREGION NAME : /FERRITE/: ferritePHASE NAME: /BCC_A2/: bccDEPENDENT COMPONENT ? /NI/: feCOMPOSITION TYPE /MOLE_FRACTION/: w-pPROFILE FOR /C/: cTYPE /LINEAR/: linearVALUE OF FIRST POINT : 0.0885VALUE OF LAST POINT : /8.85E-2/: 0.0885PROFILE FOR /NI/: niTYPE /LINEAR/: linearVALUE OF FIRST POINT : 2.02VALUE OF LAST POINT : /2.02/: 2.02DIC>DIC> @@DIC> @@ ENTER INITIAL COMPOSITION INTO FCC.DIC> @@DIC> enter-compositionREGION NAME : /AUSTENITE/: austenitePHASE NAME: /FCC_A1/: fcc#1DEPENDENT COMPONENT ? /NI/: feCOMPOSITION TYPE /MOLE_FRACTION/: w-pPROFILE FOR /C/: cTYPE /LINEAR/: linearVALUE OF FIRST POINT : 0.0885VALUE OF LAST POINT : /8.85E-2/: 0.0885PROFILE FOR /NI/: niTYPE /LINEAR/: linearVALUE OF FIRST POINT : 2.02VALUE OF LAST POINT : /2.02/: 2.02DIC>DIC>DIC> @@DIC> @@ SAVE THE SETUP ON A NEW STORE FILE AND EXITDIC> @@DIC> save exh2 yDIC>DIC> set-inter --OK---DIC>DIC> CPU time 4 seconds


SYS:SYS:SYS:SYS:SYS:SYS:SYS: @@SYS: @@ FILE TO RUN EXH2SYS: @@SYS:SYS: @@SYS: @@ READ THE SETUP FROM FILESYS: @@SYS:SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> read exh2 OKDIC>DIC> @@DIC> @@ SET THE SIMULATION TIMEDIC> @@DIC> set-sim-time 50,,,,,,,,,,DIC>DIC>DIC>DIC> @@DIC> @@ ENABLE PARA-EQUILIBRIUM MODELDIC> @@DIC> paraENABLE PARAEQ : /NO/: YESU-FRACTION OF COMPONENT FE /AUTO/: AUTOU-FRACTION OF COMPONENT NI /AUTO/: AUTODIC>DIC> @@DIC> @@ START THE SIMULATIONDIC> @@DIC> sim Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set Trying old scheme 4 GENERATING STARTING VALUES FOR CELL # 1 INTERFACE # 2 DETERMINING INITIAL EQUILIBRIUM VALUES DETERMINED ACTIVITIES ACR(C) .161541295585

Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: C = .00412262676333 FE = .980742621143593 NI = .0192573788564064 TOTAL SIZE OF SYSTEM: 5.0001E-05 [m] U-FRACTION IN SYSTEM: C = .00412262676333 FE = .980742621143593 NI = .0192573788564064 TOTAL SIZE OF SYSTEM: 5.0001E-05 [m] 1 GRIDPOINT(S) ADDED TO CELL #1 REGION: AUSTENITE 7.49254787172368610E-018 TIME = 0.10000000E-06 DT = 0.10000000E-06 SUM OF SQUARES = 0.74925479E-17 CELL # 1 VELOCITY AT INTERFACE # 2 IS 2.9919797 AND 2.9919797 POSITION OF INTERFACE FERRITE / AUSTENITE IS 0.30019797E-06 : : :

: 9.89661796783656750E-017 TIME = 48.926110 DT = 4.5630627 SUM OF SQUARES = 0.98966180E-16 CELL # 1 VELOCITY AT INTERFACE # 2 IS 0.18665128E-06 AND 0.18665128E-06 POSITION OF INTERFACE FERRITE / AUSTENITE IS 0.14871771E-04 U-FRACTION IN SYSTEM: C = .00405616317684751 FE = .980742621140074 NI = .0192573788599263 TOTAL SIZE OF SYSTEM: 5.0001E-05 [m]


CPU time used in timestep 9 seconds 1 GRIDPOINT(S) ADDED TO CELL #1 REGION: FERRITE 6.20546798488656920E-021 TIME = 51.207642 DT = 2.2815313 SUM OF SQUARES = 0.62054680E-20 CELL # 1 VELOCITY AT INTERFACE # 2 IS 0.20756760E-06 AND 0.20756760E-06 POSITION OF INTERFACE FERRITE / AUSTENITE IS 0.15345343E-04 U-FRACTION IN SYSTEM: C = .00405582121353587 FE = .980742621139984 NI = .0192573788600162 TOTAL SIZE OF SYSTEM: 5.0001E-05 [m]

MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE DELETING TIME-RECORD FOR TIME 0.0000000 DELETING TIME-RECORD FOR TIME 0.10000000E-06 DELETING TIME-RECORD FOR TIME 0.20000000E-06 DELETING TIME-RECORD FOR TIME 0.40000000E-06 DELETING TIME-RECORD FOR TIME 0.80000000E-06 DELETING TIME-RECORD FOR TIME 0.16000000E-05 DELETING TIME-RECORD FOR TIME 0.32000000E-05 DELETING TIME-RECORD FOR TIME 0.64000000E-05 DELETING TIME-RECORD FOR TIME 0.12800000E-04 DELETING TIME-RECORD FOR TIME 0.25600000E-04 DELETING TIME-RECORD FOR TIME 0.51200000E-04 DELETING TIME-RECORD FOR TIME 0.10240000E-03 DELETING TIME-RECORD FOR TIME 0.20480000E-03 DELETING TIME-RECORD FOR TIME 0.40960000E-03 DELETING TIME-RECORD FOR TIME 0.81920000E-03 DELETING TIME-RECORD FOR TIME 0.16384000E-02 DELETING TIME-RECORD FOR TIME 0.32768000E-02 DELETING TIME-RECORD FOR TIME 0.65536000E-02 DELETING TIME-RECORD FOR TIME 0.13107200E-01 DELETING TIME-RECORD FOR TIME 0.26214400E-01 DELETING TIME-RECORD FOR TIME 0.52428800E-01 DELETING TIME-RECORD FOR TIME 0.10485760 DELETING TIME-RECORD FOR TIME 0.20971520 DELETING TIME-RECORD FOR TIME 0.41943040 DELETING TIME-RECORD FOR TIME 0.83886080 DELETING TIME-RECORD FOR TIME 1.6777216 DELETING TIME-RECORD FOR TIME 3.3554432 DELETING TIME-RECORD FOR TIME 6.2648686 DELETING TIME-RECORD FOR TIME 9.2253842 DELETING TIME-RECORD FOR TIME 12.471269 DELETING TIME-RECORD FOR TIME 15.919781 DELETING TIME-RECORD FOR TIME 19.558898 DELETING TIME-RECORD FOR TIME 23.339473 DELETING TIME-RECORD FOR TIME 27.284962 DELETING TIME-RECORD FOR TIME 31.386518 DELETING TIME-RECORD FOR TIME 35.591261 DELETING TIME-RECORD FOR TIME 39.919675 DELETING TIME-RECORD FOR TIME 44.363048

KEEPING TIME-RECORD FOR TIME 48.926110 AND FOR TIME 51.207642 WORKSPACE RECLAIMEDDIC>DIC>DIC> set-inter --OK---DIC>DIC> CPU time 202 seconds


SYS:

SYS:SYS:SYS: @@SYS: @@ GO TO THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> read exh2 OKDIC>DIC> @@DIC> @@ GO TO THE POST PROCESSORDIC> @@DIC> post


POST-1:POST-1:POST-1: @@POST-1: @@ WE WANT TO PLOT THE POSITION OF THE INTERFACE AS A FUNCTION OF TIMEPOST-1: @@ I.E. THE FERRITE HALF-THICKNESSPOST-1: @@POST-1: s-d-a x time INFO: Time is set as independent variablePOST-1: s-d-a y posi aus lowPOST-1:POST-1: @@POST-1: @@ APPEND THE EXPERIMENTAL INFORMATIONPOST-1: @@POST-1: app y exh2.exp 1; 1POST-1:POST-1: @@POST-1: @@ SET TITLE ON DIAGRAMPOST-1: @@POST-1: set-title Figure h2POST-1:POST-1: @@POST-1: @@ RENAME AXIS LABELSPOST-1: @@POST-1: set-axis-text-statusAXIS (X, Y OR Z) : xAUTOMATIC AXIS TEXT (Y OR N) /N/: NOAXIS TEXT : Time (s)POST-1:POST-1: set-axis-text-statusAXIS (X, Y OR Z) : yAUTOMATIC AXIS TEXT (Y OR N) /N/: NOAXIS TEXT : Ferrite half-thicknessPOST-1:POST-1: @@POST-1: @@ PLOT THE RESULTSPOST-1: @@POST-1: plot SCREEN

POST-1:POST-1:POST-1:POST-1: set-inter --OK---

POST-1:POST-1: CPU time 1 seconds


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DICTRA (2014-06-04:18.40.02) :Figure h2LOWER INTERFACE OF REGION "AUSTENITE#1"

CELL #1

E x a m p l e i 4

Diffusion in a temperature gradient

T = f(x)


SYS:SYS:SYS:SYS: @@ This calculation shows how a temperature gradient inducesSYS: @@ diffusion.SYS:SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7: sw tcfe7TDB_TCFE7: def-sys fe ni c FE NI C DEFINEDTDB_TCFE7: rej ph * all GAS:G LIQUID:L BCC_A2 FCC_A1 HCP_A3 DIAMOND_FCC_A4 GRAPHITE CEMENTITE M23C6 M7C3 M5C2 KSI_CARBIDE A1_KAPPA KAPPA FE4N_LP1 FECN_CHI LAVES_PHASE_C14 NBNI3 NI3TI REJECTEDTDB_TCFE7: res ph fcc graph FCC_A1 GRAPHITE RESTOREDTDB_TCFE7: get REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’A. Dinsdale, SGTE Data for Pure Elements, Calphad, 15 (1991), 317-425’ ’P. Gustafson, Scan. J. Metall., 14 (1985), 259-267; TRITA 0237 (1984); C -FE’ ’B.-J. Lee, unpublished revision (1991); C-Cr-Fe-Ni’ ’A. Gabriel, C. Chatillon, and I. Ansara, published in High Temp. Sci. (parameters listed in Calphad, 11 (1987), 203-218); C-NI’ ’A. Dinsdale, T. Chart, MTDS NPL, unpublished work (1986); FE-NI’ ’A. Gabriel, P. Gustafson, and I. Ansara, Calphad, 11 (1987), 203-218; TRITA-MAC 285 (1986); C-FE-NI’ ’X.-G. Lu, M. Selleby and B. Sundman, CALPHAD, Vol. 29, 2005, pp. 68-89; Molar volumes’ ’X.-G. Lu, Thermo-Calc Software AB, Sweden,2006; Molar volumes’ ’A. Markstrom, Swerea KIMAB, Sweden; Molar volumes’ ’B. Uhrenius (1993-1994), International journal of refractory metals and hard mater, Vol. 12, pp. 121-127; Molar volumes’ -OK-TDB_TCFE7: app mobfe2 Current database: TCS Steels/Fe-Alloys Mobility Database v2.0


VA DEFINEDAPP: def-sys fe ni c FE NI C DEFINEDAPP: rej ph * all BCC_A2 CEMENTITE FCC_A1 FE4N_LP1 HCP_A3 LIQUID:L REJECTEDAPP: res ph fcc FCC_A1 RESTOREDAPP: get ELEMENTS ..... SPECIES ......

PHASES ....... PARAMETERS ... FUNCTIONS ....


’This parameter has not been assessed’ ’J. Agren: Scripta Met. 20(1986)1507-1510; C diff in fcc C-Fe’ ’B. Jönsson: Z. Metallkunde 85(1994)502-509; C diffusion in fcc Cr-Fe-Ni’ ’B. Jönsson: Scand. J. Metall. 23(1994)201-208; Fe and Ni diffusion fcc Fe -Ni’ ’B. Jönsson: Scand. J. Metall. 24(1995)21-27; Ni self-diffusion’ -OK-APP:APP: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINED *** ENTERING GRAPHITE AS A DIFFUSION NONE PHASEDIC>DIC> @@ Enter a gaussian shaped temperature gradientDIC> set-cond glob T 0 1000+400*exp(-3.35074E4*(x-11e-3)**2); * N

DIC>DIC> set-ref C grap,,,,,,,,,,DIC>DIC> ent-reg aus,,,,,,DIC>DIC> ent-grid aus 25e-3 lin 64DIC>DIC> ent-pha act aus matrix fcc#1DIC>DIC> ent-comp aus fcc#1 fe w-pPROFILE FOR /C/: c lin 0.14 0.14PROFILE FOR /NI/: ni lin 32.5 32.5DIC>DIC> s-s-time 5E7,,,,,,,,,,,,DIC>DIC> @@ Enter the heat of transfer parameter for CarbonDIC> ent-heat-tra-pHEAT TRANSFER PARAMETER FOR PHASE: fccELEMENT: CPARAMETER /0/: -42000DIC>DIC>DIC> save exh3 yDIC>DIC> set-inter --OK---DIC>DIC> CPU time 4 seconds


SYS:SYS:SYS:SYS:SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC> read exh3 OKDIC>DIC> sim Automatic start values will be set Old start values kept Automatic start values will be set Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: C = .00662305741857945 FE = .68534915460493 NI = .31465084539507 TOTAL SIZE OF SYSTEM: .025 [m] U-FRACTION IN SYSTEM: C = .00662305741857945 FE = .68534915460493 NI = .31465084539507 TOTAL SIZE OF SYSTEM: .025 [m]

TIME = 0.10000000E-06 DT = 0.10000000E-06 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = .00662305741857945 FE = .68534915460493 NI = .31465084539507 TOTAL SIZE OF SYSTEM: .025 [m]


TIME = 0.10010000E-03 DT = 0.10000000E-03 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = .00662305741857945 FE = .68534915460493 NI = .314650845395069 TOTAL SIZE OF SYSTEM: .025 [m]


TIME = 0.40010010 DT = 0.40000000 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = .00662305741857945 FE = .68534915460493 NI = .314650845395069 TOTAL SIZE OF SYSTEM: .025 [m]








: U-FRACTION IN SYSTEM: C = .00662305741393161 FE = .68534915460493 NI = .314650845395069 TOTAL SIZE OF SYSTEM: .025 [m]


TIME = 48366977. DT = 1406920.0 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: C = .00662305741387687 FE = .685349154604931 NI = .31465084539507 TOTAL SIZE OF SYSTEM: .025 [m]





MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE DELETING TIME-RECORD FOR TIME 0.0000000 DELETING TIME-RECORD FOR TIME 0.10000000E-06 DELETING TIME-RECORD FOR TIME 0.10010000E-03 DELETING TIME-RECORD FOR TIME 0.40010010 DELETING TIME-RECORD FOR TIME 984.42457 DELETING TIME-RECORD FOR TIME 2952.4735 DELETING TIME-RECORD FOR TIME 6888.5714 DELETING TIME-RECORD FOR TIME 108685.82 DELETING TIME-RECORD FOR TIME 312280.30 DELETING TIME-RECORD FOR TIME 719469.28 DELETING TIME-RECORD FOR TIME 1533847.2 DELETING TIME-RECORD FOR TIME 3162603.1 DELETING TIME-RECORD FOR TIME 6180709.6 DELETING TIME-RECORD FOR TIME 8865274.4 DELETING TIME-RECORD FOR TIME 11216579. DELETING TIME-RECORD FOR TIME 13421748. DELETING TIME-RECORD FOR TIME 15544409. DELETING TIME-RECORD FOR TIME 17614968. DELETING TIME-RECORD FOR TIME 19650345. DELETING TIME-RECORD FOR TIME 21660805. DELETING TIME-RECORD FOR TIME 23652947. DELETING TIME-RECORD FOR TIME 25631212. DELETING TIME-RECORD FOR TIME 27598684. DELETING TIME-RECORD FOR TIME 29557573. DELETING TIME-RECORD FOR TIME 31509501. DELETING TIME-RECORD FOR TIME 33455681. DELETING TIME-RECORD FOR TIME 35397042. DELETING TIME-RECORD FOR TIME 37334304. DELETING TIME-RECORD FOR TIME 39268042. DELETING TIME-RECORD FOR TIME 41198718. DELETING TIME-RECORD FOR TIME 43126719. DELETING TIME-RECORD FOR TIME 45052370. DELETING TIME-RECORD FOR TIME 46960057. DELETING TIME-RECORD FOR TIME 48366977.

KEEPING TIME-RECORD FOR TIME 49556349. AND FOR TIME 50000000. WORKSPACE RECLAIMEDDIC>DIC> set-inter --OK---DIC>DIC> CPU time 41 seconds


SYS:

SYS:SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC>DIC> read exh3 OKDIC>DIC> post


POST-1: s-d-a x dist glob INFO: Distance is set as independent variablePOST-1: s-d-a y w-p cPOST-1: s-p-c time 367200 5E7POST-1: s-s-s y n 0.1 0.18POST-1: s-s-s y yPOST-1: app y exh3.exp 0; 1 3;POST-1: s-p-o n y y n y n n,,,,,,,,POST-1:POST-1: set-ax-text-st xAUTOMATIC AXIS TEXT (Y OR N) /N/: nAXIS TEXT : Distance [m]POST-1:POST-1: set-ax-text-st yAUTOMATIC AXIS TEXT (Y OR N) /N/: nAXIS TEXT : Mass percent CarbonPOST-1:POST-1: plotPLOTFILE : /SCREEN/: SCREEN

POST-1:POST-1:POST-1:POST-1:POST-1: set-inter --OK---POST-1:POST-1: CPU time 1 seconds


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Measured composition Calculated composition

Qp=-44kJ/mole

t=102h

t=infinity


SYS:SYS:SYS:SYS:SYS: @@ exi1_setup.DCMSYS:SYS: @@ -----------------------------------------------------------SYS: @@ Diffusion in including effects from chemical ordering.SYS: @@ The datafile AlFeNi-data.TDB contains both a thermodynamicSYS: @@ and kinetic description for the ordered and disordered bcc.SYS: @@ -----------------------------------------------------------SYS:SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7: sw user AlFeNi-data.TDB Current database: User defined DatabaseThis database does not support the DATABASE_INFORMATION command

VA DEFINEDTDB_USER: def-sys fe al ni FE AL NI DEFINEDTDB_USER: rej ph * B2_BCC BCC_DIS B2_ORD REJECTEDTDB_USER: res ph bcc_dis b2_ord BCC_DIS B2_ORD RESTOREDTDB_USER: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS .... -OK-TDB_USER: go -m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> set-cond glob T 0 1277; * N

DIC>DIC> enter-region betaDIC>DIC> enter-grid betaWIDTH OF REGION /1/: 2e-3TYPE /LINEAR/: doubleNUMBER OF POINTS /50/: 70VALUE OF R IN THE GEOMETRICAL SERIE FOR LOWER PART OF REGION: 0.85VALUE OF R IN THE GEOMETRICAL SERIE FOR UPPER PART OF REGION: 1.1765DIC>DIC> enter-phaseACTIVE OR INACTIVE PHASE /ACTIVE/: actREGION NAME : /BETA/: betaPHASE TYPE /MATRIX/: matrixPHASE NAME: /NONE/: b2_ordDIC>DIC> enter-compositionREGION NAME : /BETA/: betaPHASE NAME: /B2_ORD/: b2_ordDEPENDENT COMPONENT ? /NI/: feCOMPOSITION TYPE /MOLE_FRACTION/: mole-fractionPROFILE FOR /AL/: niTYPE /LINEAR/: functionFunction F(X)= 0.28-0.277*erf((x-1e-3)/3e-6);PROFILE FOR /NI/: al

TYPE /LINEAR/: functionFunction F(X)= 0.4295-0.0105*erf((x-1e-3)/3e-6);DIC>DIC> set-simulation-timeEND TIME FOR INTEGRATION /.1/: 345600AUTOMATIC TIMESTEP CONTROL /YES/:MAX TIMESTEP DURING INTEGRATION /34560/:INITIAL TIMESTEP : /1E-07/:SMALLEST ACCEPTABLE TIMESTEP : /1E-07/:DIC> s-a-s-vAUTOMATIC STARTING VALUES FOR PHASE COMPOSITIONS /YES/: noSTART VALUES FOR PHASES IN REGION BETAPHASE: B2_ORDMAJOR CONSTITUENTS IN PHASE B2_ORD: NI;AL

DIC> @@0.001DIC> @@0.001DIC> @@0.998DIC> @@0.998DIC> @@0.001DIC> @@0.001DIC> @@0.001DIC> @@0.001DIC> @@0.998DIC> @@0.998DIC> @@0.001DIC> @@0.001DIC>DIC>DIC>DIC>DIC>DIC>DIC> save exi1 yesDIC>DIC> set-inter --OK---DIC>DIC> CPU time 1 seconds


SYS:SYS:SYS:SYS:SYS:SYS: @@ exi1_run.DCMSYS:SYS: @@SYS: @@ FILE FOR RUNNING EXAMPLE i1SYS: @@SYS:SYS: @@SYS: @@ ENTER THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exi1 OKDIC>DIC> @@DIC> @@ Start the simulationDIC> @@DIC> sim Automatic start values will be set Old start values kept Automatic start values will be set Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: AL = .429499966538504 FE = .290500916207633 NI = .279999117253863 TOTAL SIZE OF SYSTEM: .002 [m] U-FRACTION IN SYSTEM: AL = .429499966538504 FE = .290500916207633 NI = .279999117253863 TOTAL SIZE OF SYSTEM: .002 [m] 6 GRIDPOINT(S) ADDED TO CELL #1 REGION: BETA

TIME = 0.10000000E-06 DT = 0.10000000E-06 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: AL = .429499966538504 FE = .290500916207633 NI = .279999117253863 TOTAL SIZE OF SYSTEM: .002 [m]


TIME = 0.10010000E-03 DT = 0.10000000E-03 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: AL = .429499966538504 FE = .290500916207633 NI = .279999117253863 TOTAL SIZE OF SYSTEM: .002 [m]


TIME = 0.40010010 DT = 0.40000000 SUM OF SQUARES = 0.0000000 U-FRACTION IN SYSTEM: AL = .429499966538504 FE = .290500916207633 NI = .279999117253863 TOTAL SIZE OF SYSTEM: .002 [m]




: : :

: NI = .27999911725381 TOTAL SIZE OF SYSTEM: .002 [m]











MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE DELETING TIME-RECORD FOR TIME 0.0000000 DELETING TIME-RECORD FOR TIME 0.10000000E-06 DELETING TIME-RECORD FOR TIME 0.10010000E-03 DELETING TIME-RECORD FOR TIME 0.40010010 DELETING TIME-RECORD FOR TIME 49.932678 DELETING TIME-RECORD FOR TIME 148.99783 DELETING TIME-RECORD FOR TIME 347.12814 DELETING TIME-RECORD FOR TIME 743.38877 DELETING TIME-RECORD FOR TIME 1535.9100 DELETING TIME-RECORD FOR TIME 3120.9525 DELETING TIME-RECORD FOR TIME 6291.0375 DELETING TIME-RECORD FOR TIME 12631.207 DELETING TIME-RECORD FOR TIME 25311.547 DELETING TIME-RECORD FOR TIME 50672.227 DELETING TIME-RECORD FOR TIME 85232.227 DELETING TIME-RECORD FOR TIME 119792.23 DELETING TIME-RECORD FOR TIME 154352.23 DELETING TIME-RECORD FOR TIME 188912.23 DELETING TIME-RECORD FOR TIME 223472.23 DELETING TIME-RECORD FOR TIME 258032.23 DELETING TIME-RECORD FOR TIME 292592.23



SYS:

SYS:SYS:SYS: @@ exi1_plot.DCMSYS:SYS: @@SYS: @@ FILE FOR GENERATING GRAPHICAL OUTPUT FOR EXAMPLE i1SYS: @@SYS:SYS: @@SYS: @@ GO TO THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exi1 OKDIC>DIC> @@DIC> @@ ENTER THE POST PROCESSORDIC> @@DIC> post


POST-1:POST-1: s-d-a x dist glob INFO: Distance is set as independent variablePOST-1:POST-1: s-d-a y m-f alPOST-1:POST-1: s-p-c time lastPOST-1:POST-1: plot SCREEN

POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: ent tab profVariable(s) x(al) x(ni)POST-1:POST-1: ent fun rdistFUNCTION: 1e6*(gd-10e-4)&POST-1: s-d-a y profCOLUMN NUMBER /*/: 1 2POST-1:POST-1: s-d-a x rdistPOST-1:POST-1: plo SCREEN

POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: app y exi1.expPROLOGUE NUMBER: /0/: 1DATASET NUMBER(s): /-1/: 1POST-1:POST-1: s-s-s x n -300 300POST-1:POST-1: plot SCREENPOST-1:

POST-1:POST-1: set-inter --OK---POST-1: CPU time 1 seconds


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DICTRA (2014-06-04:18.45.17) :TIME = 345600

CELL #1


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DICTRA (2014-06-04:18.45.17) :TIME = 345600

CELL #1


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FUNCTION RDIST

DICTRA (2014-06-04:18.45.17) :TIME = 345600

CELL #1


SYS:SYS:SYS:SYS: @@SYS: @@SYS: @@ This example demonstrates the use of the model for calculation ofSYS: @@ diffusion through a stoichiometric phase. The flux of a component inSYS: @@ the stoichiometric phase is assumed to be proportional to theSYS: @@ difference in chemical potential at each side of the stoichiometricSYS: @@ phase multiplied with the mobility for the component in the phase. TheSYS: @@ mobility is assessed from experimental information and is basicallySYS: @@ the tracer diffusivity for the component.SYS: @@SYS: @@ This calculation is compared with experimental data where a sample ofSYS: @@ pure iron has been exposed to a gas atmosphere with a certain carbonSYS: @@ activity. The weight gain is then measured as a function of time.SYS: @@ The experimental data is obtained from Ozturk B., Fearing V. L.,SYS: @@ Ruth A. jr. and Simkovich G., Met Trans A, Vol 13A (1982) pp 1871-1873.SYS: @@SYS: @@SYS: @@ RETRIEVE DATA FROM DATABASESYS: @@SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ USE A PUBLIC DATABASE FOR THERMODYNAMIC DATATDB_TCFE7: @@TDB_TCFE7: switch ptern Current database: TCS Public Ternary Alloys TDB v1.3

VA DEFINEDTDB_PTERN: def-sys fe c FE C DEFINEDTDB_PTERN: rej ph * all LIQUID:L FCC_A1 BCC_A2 HCP_A3 GRAPHITE CEMENTITE M7C3 M23C6 V3C2 REJECTEDTDB_PTERN: res ph bcc fcc cementite grap BCC_A2 FCC_A1 CEMENTITE GRAPHITE RESTOREDTDB_PTERN: get REINITIATING GES5 ..... ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


’Alan Dinsdale, SGTE Data for Pure Elements, Calphad Vol 15(1991) p 317 -425, also in NPL Report DMA(A)195 Rev. August 1990’ ’P. Gustafson, Scan. J. Metall. vol 14, (1985) p 259-267 TRITA 0237 (1984); C-FE’ ’Pingfang Shi (2006), TCS PTERN Public Ternary Alloys Database, v1.2; Modified L0(BCC,Fe,C) and L0(BCC,Cr,C) parameters at high temperatures.’ -OK-TDB_PTERN:TDB_PTERN: @@TDB_PTERN: @@ SWITCH TO MOBILITY DATABASE TO RETRIEVE MOBILITY DATATDB_PTERN: @@TDB_PTERN: app user cembccstoik.TDB Current database: User defined DatabaseThis database does not support the DATABASE_INFORMATION command

VA DEFINEDTDB_APP: def-sys fe c FE C DEFINEDTDB_APP: rej ph * all BCC_A2 CEMENTITE REJECTEDTDB_APP: res ph fcc bcc cementite *** FCC INPUT IGNORED BCC_A2 CEMENTITE RESTOREDTDB_APP: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....


*** ERROR 1000 IN TDBGRT *** NO REFERENCE FILE

*** ERROR 1000 IN TDBGRT *** NO REFERENCE FILE -OK-TDB_APP:TDB_APP: @@TDB_APP: @@ ENTER THE DICTRA MONITORTDB_APP: @@TDB_APP: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINED *** ENTERING FCC_A1 AS A DIFFUSION NONE PHASE *** ENTERING GRAPHITE AS A DIFFUSION NONE PHASEDIC>DIC> set-ref c grap,,,,,,,,,,,DIC>DIC> @@DIC> @@ ENTER GLOBAL CONDITION TDIC> @@DIC> set-cond glob t 0 723; * n

DIC>DIC> @@DIC> @@ ENTER REGIONS carb AND ferDIC> @@DIC> enter-regionREGION NAME : ferDIC>DIC> enter-regionREGION NAME : carbATTACH TO REGION NAMED /FER/:ATTACHED TO THE RIGHT OF FER /YES/:DIC> @@DIC> @@ ENTER LINEAR GRIDS INTO THE REGIONSDIC> @@DIC>DIC> @@DIC> @@ Enter a size for the ferriteDIC> @@DIC> @@DIC> @@DIC> enter-gridREGION NAME : /FER/: ferWIDTH OF REGION /1/: 3.3E-6TYPE /LINEAR/: lin 50DIC>DIC> @@DIC> @@ Enter a size (very small) for the cementite layerDIC> @@DIC> @@DIC> enter-grid

REGION NAME : /CARB/: carbWIDTH OF REGION /1/: 1E-12TYPE /LINEAR/: linNUMBER OF POINTS /50/: 10DIC>DIC>DIC> @@DIC> @@ ENTER PHASES INTO REGIONSDIC> @@DIC> enter-phase act carb matrix cementite COMPOSITION RECORD FOR STOICHIOMETRIC PHASE CEMENTITE IN REGION CARB CREATEDDIC> enter-phase act fer matrix bcc#1DIC>DIC> @@DIC> @@ ENTER INITIAL COMPOSITIONS IN THE PHASESDIC> @@DIC> enter-compositionREGION NAME : /FER/: carbPHASE NAME: /CEMENTITE/: cementiteDIC>DIC> enter-compositionREGION NAME : /FER/: ferPHASE NAME: /BCC_A2/: bcc#1COMPOSITION TYPE /MOLE_FRACTION/: weig-fractionPROFILE FOR /C/: C lin 1E-5 1E-5DIC>DIC> set-cond bound upp

CONDITION TYPE /CLOSED_SYSTEM/: mixDependent substitutional element:FEDependent interstitial element:VALOW TIME LIMIT /0/: 0ACR(C)(TIME)= 9;HIGH TIME LIMIT /*/: *ANY MORE RANGES /N/: NDIC>DIC>DIC>DIC> @@DIC> @@ simulate for 150 minutesDIC> @@DIC> set-simulation-timeEND TIME FOR INTEGRATION /.1/: 9000AUTOMATIC TIMESTEP CONTROL /YES/:MAX TIMESTEP DURING INTEGRATION /900/:INITIAL TIMESTEP : /1E-07/:SMALLEST ACCEPTABLE TIMESTEP : /1E-07/:DIC> @@DIC> @@ SAVE THE SETUP ON A NEW STORE FILE AND EXITDIC> @@DIC> save exi2 YDIC>DIC> set-inter --OK---DIC>DIC> CPU time 1 seconds


SYS:SYS:SYS:SYS:SYS:SYS: @@ exi2_run.DCMSYS:SYS: @@SYS: @@ FILE FOR RUNNING EXAMPLE i2SYS: @@SYS:SYS: @@SYS: @@ ENTER THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exi2 OKDIC>DIC> @@DIC> @@ Start the simulationDIC> @@DIC> sim Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set Trying old scheme 3 Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: C = 4.6598005784384E-05 FE = 1 TOTAL SIZE OF SYSTEM: 3.300001E-06 [m] U-FRACTION IN SYSTEM: C = 4.6598005784384E-05 FE = 1 TOTAL SIZE OF SYSTEM: 3.300001E-06 [m] 8 GRIDPOINT(S) ADDED TO CELL #1 REGION: CARB 9.70616422614685303E-020 TIME = 0.10000000E-06 DT = 0.10000000E-06 SUM OF SQUARES = 0.97061642E-19 CELL # 1 VELOCITY AT INTERFACE # 2 IS -0.14619818E-04 AND -0.14619818E-04 POSITION OF INTERFACE FER / CARB IS 0.32999985E-05 U-FRACTION IN SYSTEM: C = 4.6525861892134E-05 FE = 1 TOTAL SIZE OF SYSTEM: 3.300001E-06 [m]

CPU time used in timestep 0 seconds 1 GRIDPOINT(S) ADDED TO CELL #1 REGION: CARB 5.03220591954033898E-020 TIME = 0.10010000E-03 DT = 0.10000000E-03 SUM OF SQUARES = 0.50322059E-19 CELL # 1 VELOCITY AT INTERFACE # 2 IS -0.46364172E-07 AND -0.46364172E-07 POSITION OF INTERFACE FER / CARB IS 0.32999939E-05 U-FRACTION IN SYSTEM: C = 4.69839702366263E-05 FE = 1 TOTAL SIZE OF SYSTEM: 3.300001E-06 [m]

CPU time used in timestep 0 seconds 7 GRIDPOINT(S) ADDED TO CELL #1 REGION: CARB 5.12111947796955219E-022 TIME = 0.27905449E-02 DT = 0.26904449E-02 SUM OF SQUARES = 0.51211195E-21 CELL # 1 VELOCITY AT INTERFACE # 2 IS -0.16438857E-07 AND -0.16438857E-07 POSITION OF INTERFACE FER / CARB IS 0.32999497E-05 U-FRACTION IN SYSTEM: C = 5.12588426815328E-05 FE = 1 TOTAL SIZE OF SYSTEM: 3.300001E-06 [m]


:

CPU time used in timestep 0 seconds 1 GRIDPOINT(S) ADDED TO CELL #1 REGION: CARB 3.50413135953366050E-027 TIME = 7710.5654 DT = 900.00000 SUM OF SQUARES = 0.35041314E-26 CELL # 1 VELOCITY AT INTERFACE # 2 IS -0.27353926E-11 AND -0.27353926E-11 POSITION OF INTERFACE FER / CARB IS 0.32567159E-05 U-FRACTION IN SYSTEM: C = .00439686232180055 FE = 1 TOTAL SIZE OF SYSTEM: 3.300001E-06 [m]


1 GRIDPOINT(S) REMOVED FROM CELL #1 REGION: CARB


MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE DELETING TIME-RECORD FOR TIME 0.0000000 DELETING TIME-RECORD FOR TIME 0.10000000E-06 DELETING TIME-RECORD FOR TIME 0.10010000E-03 DELETING TIME-RECORD FOR TIME 0.27905449E-02 DELETING TIME-RECORD FOR TIME 0.81714347E-02 DELETING TIME-RECORD FOR TIME 0.18933214E-01 DELETING TIME-RECORD FOR TIME 0.40456773E-01 DELETING TIME-RECORD FOR TIME 0.83503892E-01 DELETING TIME-RECORD FOR TIME 0.16959813 DELETING TIME-RECORD FOR TIME 0.34178660 DELETING TIME-RECORD FOR TIME 0.68616355 DELETING TIME-RECORD FOR TIME 1.3749174 DELETING TIME-RECORD FOR TIME 2.7524252 DELETING TIME-RECORD FOR TIME 5.5074408 DELETING TIME-RECORD FOR TIME 11.017472 DELETING TIME-RECORD FOR TIME 22.037534 DELETING TIME-RECORD FOR TIME 44.077659 DELETING TIME-RECORD FOR TIME 88.157908 DELETING TIME-RECORD FOR TIME 176.31841 DELETING TIME-RECORD FOR TIME 352.63940 DELETING TIME-RECORD FOR TIME 705.28140 DELETING TIME-RECORD FOR TIME 1410.5654 DELETING TIME-RECORD FOR TIME 2310.5654 DELETING TIME-RECORD FOR TIME 3210.5654 DELETING TIME-RECORD FOR TIME 4110.5654 DELETING TIME-RECORD FOR TIME 5010.5654 DELETING TIME-RECORD FOR TIME 5910.5654 DELETING TIME-RECORD FOR TIME 6810.5654 DELETING TIME-RECORD FOR TIME 7710.5654



SYS:

SYS:SYS:SYS: @@ exi2_plot.DCMSYS:SYS: @@SYS: @@ FILE FOR GENERATING GRAPHICAL OUTPUT FOR EXAMPLE i2SYS: @@SYS:SYS: @@SYS: @@ GO TO THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC>DIC> read exi2 Y OKDIC>DIC>DIC> @@DIC> @@ Plot the size of cementite layer as a function of timeDIC> @@DIC> post


POST-1:POST-1: ent-symb func csizeFUNCTION: 1e6*(poi(car,u)-poi(car,l));POST-1:POST-1: ent-symb func minutesFUNCTION: time/60;POST-1:POST-1: s-d-a x minutesPOST-1: s-d-a y csizePOST-1:POST-1: s-p-c inter firstPOST-1:POST-1: s-a-t-s x n time [minutes]POST-1: s-a-t-s y n distance [µm]POST-1:POST-1: plot SCREEN

POST-1:POST-1: @<? HIT_RETURN_TO_CONTINUE>POST-1:POST-1: @@POST-1: @@ Assume a certain time for nucleation of the cementite layerPOST-1: @@POST-1: ent-symb func cortimFUNCTION: (time+1400)/60;POST-1:POST-1: @@POST-1: @@ plot the weight gain as a function of timePOST-1: @@POST-1: ent-symb func cweiFUNCTION: 1e12*((poi(car,u)-poi(car,l)-1E-12)*12.01/2.33E-5*1e-4)**2;POST-1:POST-1:POST-1: s-d-a x cortimPOST-1: s-d-a y cwei

POST-1:POST-1: @@POST-1: @@ Compare with experimental dataPOST-1: @@POST-1: app y exi2.exp 0; 1POST-1:POST-1:POST-1: s-a-t-s x n time [minutes]POST-1: s-a-t-s y n ^grD$mûp2$/Aûp2$ [gûp2$/cmûp4$ x 10ûp12$]POST-1:POST-1: plot SCREEN



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Example i3 Diffusion in FeO


SYS:SYS:SYS:SYS:SYS:SYS: @@ exi3_setup.DCMSYS:SYS: @@-------------------------------------------------------------------SYS: @@ OXIDATION OF IRON SAMPLE AND CONSEQUENT GROWTH OF AN OXIDE LAYERSYS: @@-------------------------------------------------------------------SYS:SYS:SYS: @@SYS: @@ WE START BY GOING TO THE DATABASE MODULESYS: @@SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ WE SELECT A USER DATABASE FOR READING THE THERMODYNAMIC DATATDB_TCFE7: @@TDB_TCFE7: sw user FeO.TDB Current database: User defined DatabaseThis database does not support the DATABASE_INFORMATION command

VA /- DEFINEDTDB_USER: def-sys fe o FE O DEFINEDTDB_USER: rej sp * /- VA FE O FE+2 FE+3 FE+4 FE2O3 FEO FEO3/2 O-2 O2 REJECTEDTDB_USER: res sp fe fe+2 fe+3 o o2 o-2 va FE FE+2 FE+3 O O2 O-2 VA RESTOREDTDB_USER: rej ph * all GAS:G BCC_A2 SPINEL:I REJECTEDTDB_USER: res ph bcc spinel gas BCC_A2 SPINEL:I GAS:G RESTOREDTDB_USER:TDB_USER: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... Reference REF368 missing Reference REF304 missing Reference REF420 missing Reference REF420 missing Reference REF368 missing Reference REF368 missing Reference REF368 missing Reference REF418 missing Reference REF418 missing Reference REF304 missing Reference REF30 missing Reference REF30 missing Reference REF30 missing Reference REF420 missing Reference REF420 missing Reference REF30 missing

Reference REF30 missing Reference REF30 missing Reference REF420 missing Reference REF420 missing Reference REF30 missing Reference REF30 missing Reference REF30 missing Reference REF420 missing Reference REF420 missing Reference REF30 missing Reference REF30 missing Reference REF30 missing Reference REF420 missing Reference REF420 missing Reference REF30 missing Reference REF30 missing Reference REF30 missing Reference REF420 missing Reference REF420 missing Reference REF30 missing Reference REF30 missing Reference REF30 missing Reference REF420 missing Reference REF420 missing Reference REF30 missing Reference REF30 missing Reference REF30 missing Reference REF420 missing Reference REF420 missing Reference REF30 missing Reference REF30 missing Reference REF30 missing Reference REF420 missing Reference REF420 missing Reference REF30 missing Reference REF30 missing Reference REF30 missing Reference REF420 missing Reference REF420 missing Reference REF30 missing Reference REF30 missing Reference REF30 missing Reference REF420 missing Reference REF420 missing Reference REF30 missing Reference REF30 missing Reference REF30 missing Reference REF420 missing Reference REF420 missing Reference REF30 missing Reference REF30 missing Reference REF30 missing Reference REF420 missing Reference REF420 missing FUNCTIONS .... -OK-TDB_USER:TDB_USER: @@TDB_USER: @@ SWITCH TO A USER DEFINED MOBILITY DATABASE TO RETRIEVE MOBILITY DATATDB_USER: @@TDB_USER: app user FeOmob.TDB Current database: User defined Database

test database

VA /- O DEFINEDTDB_APP: def-sys fe o FE DEFINEDTDB_APP: rej sp * /- VA FE O FE+2 FE+3 FE2O3 FEO FEO3/2 O-2 O2 REJECTED

TDB_APP: res sp fe fe+2 fe+3 o o2 o-2 va FE FE+2 FE+3 O O2 O-2 VA RESTOREDTDB_APP: rej ph * all SPINEL:I GAS:G BCC_A2 REJECTEDTDB_APP: res ph bcc spinel gas BCC_A2 SPINEL:I GAS:G RESTOREDTDB_APP:TDB_APP: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....



*** ERROR 1000 IN TDBGRT *** NO REFERENCE FILE -OK-TDB_APP:TDB_APP:TDB_APP: @@TDB_APP: @@ ENTER THE DICTRA MONITORTDB_APP: @@TDB_APP: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC>DIC> @@DIC> @@ ENTER GLOBAL CONDITION TDIC> @@DIC> set-cond glob T 0 823; * N

DIC>DIC>DIC> @@DIC> @@ SET REFERENCE STATE FOR O TO O2 (GAS)DIC> @@DIC> set-ref o gas,,,,,,,DIC>DIC>DIC> @@DIC> @@ ENTER REGIONS fer AND spDIC> @@DIC> ent-reg ferDIC> ent-reg sp,,,,,,,,DIC>DIC>DIC> @@DIC> @@ ENTER PHASES INTO REGIONSDIC> @@DIC> ent-phase act fer matrix bcc#1DIC> ent-phase act sp matrix spinelDIC>DIC>DIC> @@DIC> @@ ENTER GRIDS INTO THE REGIONSDIC> @@DIC>DIC> @@DIC> @@ Enter a size for the ferriteDIC> @@DIC> @@

DIC> ent-grid fer 4.99999e-3 geo 64 0.95DIC>DIC> @@DIC> @@ Enter a thin initial size for the oxideDIC> @@DIC> @@DIC> ent-grid sp 1.00e-10 lin 25DIC>DIC>DIC> @@DIC> @@ ENTER INITIAL COMPOSITIONS IN BCCDIC> @@DIC> ent-comp fer bcc#1 m-fPROFILE FOR /O/: o lin 1e-9 1e-9DIC>DIC>DIC> @@DIC> @@ ENTER INITIAL COMPOSITIONS IN THE OXIDEDIC> @@DIC> ent-comp sp spinel m-f this is a phase with charged species with more than 2 sublatticesPROFILE FOR /FE/: FE lin 4.28771E-01 4.28549E-01DIC>DIC>DIC> @@DIC> @@ ENTER A BOUNDARY CONDITION "GAS" ON THE UPPER (RIGHTMOST) INTERFACEDIC> @@ OF THE OXIDE. THIS WILL ALLOW THE SYSTEM TO EXPAND AND THE OXIDE LAYERDIC> @@ TO GROW EXTERNALY. FOR THIS EXAMPLE WE HAVE SPECIFIED AN OXYGEN ACTIVITYDIC> @@ THAT IS LOW ENOUGH IN ORDER NOT TO FORM CORUNDUM (FE2O3). WE ALSODIC> @@ SPECIFY THAT THERE IS NO FLUX OF FE ACROSS THIS INTERFACE, I.E. NO FEDIC> @@ IS ALLOWED TO ENTER OR LEAVE THE SYSTEM.DIC> @@DIC> set-cond boundary upper gas

TYPE OF CONDITION FOR COMPONENT FE /ZERO_FLUX/: zero-fluxTYPE OF CONDITION FOR COMPONENT O /ZERO_FLUX/: actLOW TIME LIMIT /0/: 0 4.5e-4; * NDIC>DIC>DIC> @@DIC> @@ ENTER START VALUES FOR INITIAL INTERFACE VELOCITIESDIC> @@DIC> s-a-s-v -1e-5 1e-5 yes STARTING VALUES WILL BE TAKEN FROM PROFILESDIC>DIC>DIC> @@DIC> @@ SIMULATE FOR 24 HOURSDIC> @@DIC> s-s-time 86400,,,,SMALLEST ACCEPTABLE TIMESTEP : /1E-07/:DIC>DIC> @@DIC> @@ SPECIFY THAT POTENTIALS AND NOT ACTIVITIES ARE VARIED AT THE PHASEDIC> @@ INTERFACE, AND ALSO USE A FULLY IMPLICIT SCHEME FOR TIME INTEGRATION.DIC> @@DIC> s-s-c 0 1 1 YES POT YES YES 1 2,,,,,,,,,, RELEASING OLD STARTING VALUESDIC>DIC>DIC> @@DIC> @@ SAVE THE SETUP ON A NEW STORE FILE AND EXITDIC> @@DIC> save exi3.DIC YDIC>DIC> set-inter --OK---DIC>DIC> CPU time 1 seconds


SYS:SYS:SYS:SYS:SYS:SYS: @@ exi3_run.DCMSYS:SYS: @@SYS: @@ FILE FOR RUNNING EXAMPLE i3SYS: @@SYS:SYS: @@SYS: @@ ENTER THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exi3 OKDIC>DIC> @@DIC> @@ Start the simulationDIC> @@DIC> sim y Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set Trying old scheme 3 Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: FE = 0.99999999500542 O = 2.10000395011622E-08 TOTAL SIZE OF SYSTEM: .0049999901 [m] U-FRACTION IN SYSTEM: FE = 0.99999999500542 O = 2.10000395011622E-08 TOTAL SIZE OF SYSTEM: .0049999901 [m] 2 GRIDPOINT(S) ADDED TO CELL #1 REGION: FER 1.11404096100011162E-022 TIME = 0.10000000E-06 DT = 0.10000000E-06 SUM OF SQUARES = 0.11140410E-21 CELL # 1 VELOCITY AT INTERFACE # 2 IS -0.38984600E-03 AND 0.0000000 POSITION OF INTERFACE FER / SP IS 0.49999900E-02 CELL # 1 VELOCITY AT INTERFACE # 3 IS 0.66087233E-03 AND 0.0000000 POSITION OF INTERFACE SP / gas interface IS 0.49999901E-02 U-FRACTION IN SYSTEM: FE = 0.99999998959594 O = 3.44337155714745E-08 TOTAL SIZE OF SYSTEM: .0049999901271 [m]

4 GRIDPOINT(S) REMOVED FROM CELL #1 REGION: FER

CPU time used in timestep 3 seconds 4 GRIDPOINT(S) ADDED TO CELL #1 REGION: SP 1.76873573980940060E-030 TIME = 0.30000000E-06 DT = 0.20000000E-06 SUM OF SQUARES = 0.17687357E-29 CELL # 1 VELOCITY AT INTERFACE # 2 IS -0.14935625E-03 AND 0.0000000 POSITION OF INTERFACE FER / SP IS 0.49999899E-02 CELL # 1 VELOCITY AT INTERFACE # 3 IS 0.20559138E-03 AND 0.0000000 POSITION OF INTERFACE SP / gas interface IS 0.49999901E-02 U-FRACTION IN SYSTEM: FE = 0.99999998715904 O = 4.2657391109534E-08 TOTAL SIZE OF SYSTEM: .00499999013835 [m]

CPU time used in timestep 5 seconds 7 GRIDPOINT(S) ADDED TO CELL #1 REGION: SP 1.22674590451813924E-034 TIME = 0.70000000E-06 DT = 0.40000000E-06 SUM OF SQUARES = 0.12267459E-33 : : :

:

1 GRIDPOINT(S) REMOVED FROM CELL #1 REGION: SP

CPU time used in timestep 28 seconds 1 GRIDPOINT(S) ADDED TO CELL #1 REGION: SP 2.83623276966401530E-034 TIME = 86400.000 DT = 3536.1047 SUM OF SQUARES = 0.28362328E-33 CELL # 1 VELOCITY AT INTERFACE # 2 IS -0.44480336E-09 AND 0.0000000 POSITION OF INTERFACE FER / SP IS 0.49305263E-02 CELL # 1 VELOCITY AT INTERFACE # 3 IS 0.61809140E-09 AND 0.0000000 POSITION OF INTERFACE SP / gas interface IS 0.50291585E-02 U-FRACTION IN SYSTEM: FE = .994002178738009 O = .019612227488318 TOTAL SIZE OF SYSTEM: .00502915845706 [m]

MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE DELETING TIME-RECORD FOR TIME 0.0000000 DELETING TIME-RECORD FOR TIME 0.10000000E-06 DELETING TIME-RECORD FOR TIME 0.30000000E-06 DELETING TIME-RECORD FOR TIME 0.70000000E-06 DELETING TIME-RECORD FOR TIME 0.15000000E-05 DELETING TIME-RECORD FOR TIME 0.31000000E-05 DELETING TIME-RECORD FOR TIME 0.63000000E-05 DELETING TIME-RECORD FOR TIME 0.12700000E-04 DELETING TIME-RECORD FOR TIME 0.25500000E-04 DELETING TIME-RECORD FOR TIME 0.51100000E-04 DELETING TIME-RECORD FOR TIME 0.10230000E-03 DELETING TIME-RECORD FOR TIME 0.20470000E-03 DELETING TIME-RECORD FOR TIME 0.40950000E-03 DELETING TIME-RECORD FOR TIME 0.81910000E-03 DELETING TIME-RECORD FOR TIME 0.16383000E-02 DELETING TIME-RECORD FOR TIME 0.32767000E-02 DELETING TIME-RECORD FOR TIME 0.65535000E-02 DELETING TIME-RECORD FOR TIME 0.13107100E-01 DELETING TIME-RECORD FOR TIME 0.26214300E-01 DELETING TIME-RECORD FOR TIME 0.52428700E-01 DELETING TIME-RECORD FOR TIME 0.10485750 DELETING TIME-RECORD FOR TIME 0.20971510 DELETING TIME-RECORD FOR TIME 0.41943030 DELETING TIME-RECORD FOR TIME 0.83886070 DELETING TIME-RECORD FOR TIME 1.6777215 DELETING TIME-RECORD FOR TIME 3.3554431 DELETING TIME-RECORD FOR TIME 6.7108863 DELETING TIME-RECORD FOR TIME 13.421773 DELETING TIME-RECORD FOR TIME 26.843545 DELETING TIME-RECORD FOR TIME 53.687091 DELETING TIME-RECORD FOR TIME 107.37418 DELETING TIME-RECORD FOR TIME 214.74836 DELETING TIME-RECORD FOR TIME 429.49673 DELETING TIME-RECORD FOR TIME 858.99346 DELETING TIME-RECORD FOR TIME 1717.9869 DELETING TIME-RECORD FOR TIME 3435.9738 DELETING TIME-RECORD FOR TIME 6871.9477 DELETING TIME-RECORD FOR TIME 13743.895 DELETING TIME-RECORD FOR TIME 22383.895 DELETING TIME-RECORD FOR TIME 31023.895 DELETING TIME-RECORD FOR TIME 39663.895 DELETING TIME-RECORD FOR TIME 48303.895 DELETING TIME-RECORD FOR TIME 56943.895 DELETING TIME-RECORD FOR TIME 65583.895 DELETING TIME-RECORD FOR TIME 74223.895



SYS:

SYS:SYS:SYS: @@ exi3_plot.DCMSYS:SYS: @@SYS: @@ FILE FOR GENERATING GRAPHICAL OUTPUT FOR EXAMPLE i3SYS: @@SYS:SYS: @@SYS: @@ GO TO THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exi3 OKDIC>DIC> @@DIC> @@ ENTER THE POST PROCESSORDIC> @@DIC> post


POST-1:POST-1: @@POST-1: @@ LET’S PLOT THICKNESS OF THE OXIDE LAYER GROWING AT THE SURFACE.POST-1: @@ FOR THIS PURPOSE WE NEED TO ENTER A FUNCTION ACCORDING TO BELOW.POST-1: ent func oxidethFUNCTION: poi(sp,upper)-poi(sp,lower)&POST-1: @@POST-1: @@ WE PUT THIS FUNCTION ON Y-AXISPOST-1: @@POST-1: s-d-a y oxidethPOST-1:POST-1: @@POST-1: @@ AND PLOT OXIDE THICKNESS VERSUS TIMEPOST-1: @@POST-1: s-d-a x time INFO: Time is set as independent variablePOST-1:POST-1: @@POST-1: @@ SINCE WE ARE PLOTTING A FUNCTION WE NEED TO SPECIFY A PLOT CONDITIONPOST-1: @@POST-1: s-p-c interface sp upperPOST-1:POST-1: plot SCREEN

POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: @@POST-1: @@ NOW LET’S PLOT THE MOBILITY IN SPINEL FOR FE+2 ON THE SECOND SUB-LATTICEPOST-1: @@POST-1: s-d-a y logm(sp,fe+2#2)POST-1:POST-1: @@POST-1: @@ LIMIT THE PLOT TO THE SPINEL PHASEPOST-1: @@POST-1: s-d-a x dis local sp INFO: Distance is set as independent variable

POST-1:POST-1: s-p-c time 86400POST-1:POST-1: plo SCREEN

POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: @@POST-1: @@ LET’S COMPARE MOBILITIES IN SPINEL FOR FE+2 AND FE+3 SPECIES PRESENT ON THEPOST-1: @@ SECOND SUB-LATTICE. FOR THIS COMPARISON WE NEED TO ENTER A TABLE.POST-1: @@POST-1: ent table mobfeVariable(s) logm(sp,fe+2#2) logm(sp,fe+3#2)POST-1:POST-1: s-d-a y mobfeCOLUMN NUMBER /*/:POST-1:POST-1: plot SCREEN

POST-1:POST-1:POST-1: @?<Hit_return_to_continue>POST-1:POST-1: @@POST-1: @@ NOW LET’S PLOT THE INTERDIFFUSION COEFFICIENT OF FE IN SPINELPOST-1: @@POST-1: s-d-a y logdc(sp,fe,fe,o)POST-1:POST-1: plot SCREEN

Old start values keptPOST-1:POST-1:POST-1: set-inter --OK---POST-1: CPU time 5 seconds


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Example i3 Diffusion in FeO with GB contribution


SYS:SYS:SYS:SYS:SYS:SYS: @@ exi3_setup.DCMSYS:SYS: @@-------------------------------------------------------------------SYS: @@ OXIDATION OF IRON SAMPLE AND CONSEQUENT GROWTH OF AN OXIDE LAYERSYS: @@-------------------------------------------------------------------SYS:SYS:SYS: @@SYS: @@ WE START BY GOING TO THE DATABASE MODULESYS: @@SYS: go da THERMODYNAMIC DATABASE module Current database: TCS Steels/Fe-Alloys Database v7.0

VA DEFINED L12_FCC B2_BCC B2_VACANCY HIGH_SIGMA DICTRA_FCC_A1 REJECTEDTDB_TCFE7:TDB_TCFE7: @@TDB_TCFE7: @@ WE SELECT A USER DATABASE FOR READING THE THERMODYNAMIC DATATDB_TCFE7: @@TDB_TCFE7: sw user FeO.TDB Current database: User defined DatabaseThis database does not support the DATABASE_INFORMATION command

VA /- DEFINEDTDB_USER: def-sys fe o FE O DEFINEDTDB_USER: rej sp * /- VA FE O FE+2 FE+3 FE+4 FE2O3 FEO FEO3/2 O-2 O2 REJECTEDTDB_USER: res sp fe fe+2 fe+3 o o2 o-2 va FE FE+2 FE+3 O O2 O-2 VA RESTOREDTDB_USER: rej ph * all GAS:G BCC_A2 SPINEL:I REJECTEDTDB_USER: res ph bcc spinel gas BCC_A2 SPINEL:I GAS:G RESTOREDTDB_USER:TDB_USER: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... Reference REF368 missing Reference REF304 missing Reference REF420 missing Reference REF420 missing Reference REF368 missing Reference REF368 missing Reference REF368 missing Reference REF418 missing Reference REF418 missing Reference REF304 missing Reference REF30 missing Reference REF30 missing Reference REF30 missing Reference REF420 missing Reference REF420 missing Reference REF30 missing

Reference REF30 missing Reference REF30 missing Reference REF420 missing Reference REF420 missing Reference REF30 missing Reference REF30 missing Reference REF30 missing Reference REF420 missing Reference REF420 missing Reference REF30 missing Reference REF30 missing Reference REF30 missing Reference REF420 missing Reference REF420 missing Reference REF30 missing Reference REF30 missing Reference REF30 missing Reference REF420 missing Reference REF420 missing Reference REF30 missing Reference REF30 missing Reference REF30 missing Reference REF420 missing Reference REF420 missing Reference REF30 missing Reference REF30 missing Reference REF30 missing Reference REF420 missing Reference REF420 missing Reference REF30 missing Reference REF30 missing Reference REF30 missing Reference REF420 missing Reference REF420 missing Reference REF30 missing Reference REF30 missing Reference REF30 missing Reference REF420 missing Reference REF420 missing Reference REF30 missing Reference REF30 missing Reference REF30 missing Reference REF420 missing Reference REF420 missing Reference REF30 missing Reference REF30 missing Reference REF30 missing Reference REF420 missing Reference REF420 missing Reference REF30 missing Reference REF30 missing Reference REF30 missing Reference REF420 missing Reference REF420 missing FUNCTIONS .... -OK-TDB_USER:TDB_USER: @@TDB_USER: @@ SWITCH TO A USER DEFINED MOBILITY DATABASE TO RETRIEVE MOBILITY DATATDB_USER: @@TDB_USER: app user FeOmob.TDB Current database: User defined Database

test database

VA /- O DEFINEDTDB_APP: def-sys fe o FE DEFINEDTDB_APP: rej sp * /- VA FE O FE+2 FE+3 FE2O3 FEO FEO3/2 O-2 O2 REJECTED

TDB_APP: res sp fe fe+2 fe+3 o o2 o-2 va FE FE+2 FE+3 O O2 O-2 VA RESTOREDTDB_APP: rej ph * all SPINEL:I GAS:G BCC_A2 REJECTEDTDB_APP: res ph bcc spinel gas BCC_A2 SPINEL:I GAS:G RESTOREDTDB_APP:TDB_APP: get ELEMENTS ..... SPECIES ...... PHASES ....... PARAMETERS ... FUNCTIONS ....



*** ERROR 1000 IN TDBGRT *** NO REFERENCE FILE -OK-TDB_APP:TDB_APP:TDB_APP: @@TDB_APP: @@ ENTER THE DICTRA MONITORTDB_APP: @@TDB_APP: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC>DIC>DIC> @@DIC> @@ ENTER GLOBAL CONDITION TDIC> @@DIC> set-cond glob T 0 823; * N

DIC>DIC>DIC> @@DIC> @@ SET REFERENCE STATE FOR O TO O2 (GAS)DIC> @@DIC> set-ref o gas,,,,,,,DIC>DIC>DIC> @@DIC> @@ ENTER REGIONS fer AND spDIC> @@DIC> ent-reg ferDIC> ent-reg sp,,,,,,,,DIC>DIC>DIC> @@DIC> @@ ENTER PHASES INTO REGIONSDIC> @@DIC> ent-phase act fer matrix bcc#1DIC> ent-phase act sp matrix spinelDIC>DIC>DIC> @@DIC> @@ ENTER GRIDS INTO THE REGIONSDIC> @@DIC>DIC> @@DIC> @@ Enter a size for the ferriteDIC> @@DIC> @@

DIC> ent-grid fer 4.99999e-3 geo 64 0.95DIC>DIC> @@DIC> @@ Enter a thin initial size for the oxideDIC> @@DIC> @@DIC> ent-grid sp 1.00e-10 lin 10DIC>DIC>DIC> @@DIC> @@ ENTER INITIAL COMPOSITIONS IN BCCDIC> @@DIC> ent-comp fer bcc#1 m-fPROFILE FOR /O/: o lin 1e-9 1e-9DIC>DIC>DIC> @@DIC> @@ ENTER INITIAL COMPOSITIONS IN THE OXIDEDIC> @@DIC> ent-comp sp spinel m-f this is a phase with charged species with more than 2 sublatticesPROFILE FOR /FE/: FE lin 4.28771E-01 4.28549E-01DIC>DIC>DIC> @@DIC> @@ ENTER A BOUNDARY CONDITION "GAS" ON THE UPPER (RIGHTMOST) INTERFACEDIC> @@ OF THE OXIDE. THIS WILL ALLOW THE SYSTEM TO EXPAND AND THE OXIDE LAYERDIC> @@ TO GROW EXTERNALY. FOR THIS EXAMPLE WE HAVE SPECIFIED AN OXYGEN ACTIVITYDIC> @@ THAT IS LOW ENOUGH IN ORDER NOT TO FORM CORUNDUM (FE2O3). WE ALSODIC> @@ SPECIFY THAT THERE IS NO FLUX OF FE ACROSS THIS INTERFACE, I.E. NO FEDIC> @@ IS ALLOWED TO ENTER OR LEAVE THE SYSTEM.DIC> @@DIC> set-cond boundary upper gas

TYPE OF CONDITION FOR COMPONENT FE /ZERO_FLUX/: zero-fluxTYPE OF CONDITION FOR COMPONENT O /ZERO_FLUX/: actLOW TIME LIMIT /0/: 0 4.5e-4; * NDIC>DIC>DIC> @@DIC> @@ ENTER START VALUES FOR INITIAL INTERFACE VELOCITIESDIC> @@DIC> s-a-s-v -1e-5 1e-5 yes STARTING VALUES WILL BE TAKEN FROM PROFILESDIC>DIC>DIC> @@DIC> @@ SIMULATE FOR 24 HOURSDIC> @@DIC> s-s-time 86400,,,,SMALLEST ACCEPTABLE TIMESTEP : /1E-07/:DIC>DIC> @@DIC> @@ SPECIFY THAT POTENTIALS AND NOT ACTIVITIES ARE VARIED AT THE PHASEDIC> @@ INTERFACE, AND ALSO USE A FULLY IMPLICIT SCHEME FOR TIME INTEGRATION.DIC> @@DIC> s-s-c 0 1 1 YES POT YES YES 1 2,,,,,,,,,, RELEASING OLD STARTING VALUESDIC>DIC>DIC> @@ Enable the grainboundary diffusion contribution modelDIC> GBREGION NAME : /SP/: SPPHASE NAME: /SPINEL/: SPINELEnable model for grainboundary contribution to diffusion /YES/: YESGrainboundary thickness /5E-10/: 5e-10Grainsize(T,P,TIME)= 10.0e-6;Bulkdiffusion activation energy multiplier /.5/: 0.333333Enable model for dislocation contribution to diffusion /YES/: NODIC>DIC>DIC>DIC> @@

DIC> @@ SAVE THE SETUP ON A NEW STORE FILE AND EXITDIC> @@DIC> save exi3b.DIC YDIC>DIC>DIC>DIC> set-inter --OK---DIC>DIC> CPU time 1 seconds


SYS:SYS:SYS:SYS:SYS:SYS: @@ exi3_run.DCMSYS:SYS: @@SYS: @@ FILE FOR RUNNING EXAMPLE i3SYS: @@SYS:SYS: @@SYS: @@ ENTER THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exi3b OKDIC>DIC> @@DIC> @@ Start the simulationDIC> @@DIC> sim y Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set Trying old scheme 3 Automatic start values will be set Old start values kept Automatic start values will be set Old start values kept Automatic start values will be set U-FRACTION IN SYSTEM: FE = 0.99999999500542 O = 2.10000395011622E-08 TOTAL SIZE OF SYSTEM: .0049999901 [m] U-FRACTION IN SYSTEM: FE = 0.99999999500542 O = 2.10000395011622E-08 TOTAL SIZE OF SYSTEM: .0049999901 [m] 2 GRIDPOINT(S) ADDED TO CELL #1 REGION: FER 7 GRIDPOINT(S) ADDED TO CELL #1 REGION: SP 1.15594377012250738E-026 TIME = 0.10000000E-06 DT = 0.10000000E-06 SUM OF SQUARES = 0.11559438E-25 CELL # 1 VELOCITY AT INTERFACE # 2 IS -0.18908670E-03 AND 0.0000000 POSITION OF INTERFACE FER / SP IS 0.49999900E-02 CELL # 1 VELOCITY AT INTERFACE # 3 IS 0.34388618E-03 AND 0.0000000 POSITION OF INTERFACE SP / gas interface IS 0.49999901E-02 U-FRACTION IN SYSTEM: FE = 0.9999999919179 O = 2.80939800767984E-08 TOTAL SIZE OF SYSTEM: .00499999011548 [m]

4 GRIDPOINT(S) REMOVED FROM CELL #1 REGION: FER

CPU time used in timestep 0 seconds 5 GRIDPOINT(S) ADDED TO CELL #1 REGION: SP 2.63849110996869009E-030 TIME = 0.30000000E-06 DT = 0.20000000E-06 SUM OF SQUARES = 0.26384911E-29 CELL # 1 VELOCITY AT INTERFACE # 2 IS -0.37967054E-03 AND 0.0000000 POSITION OF INTERFACE FER / SP IS 0.49999899E-02 CELL # 1 VELOCITY AT INTERFACE # 3 IS 0.57103403E-03 AND 0.0000000 POSITION OF INTERFACE SP / gas interface IS 0.49999902E-02 U-FRACTION IN SYSTEM: FE = 0.99999998433625 O = 5.09353906452115E-08 TOTAL SIZE OF SYSTEM: .00499999015375 [m]

CPU time used in timestep 1 seconds 5 GRIDPOINT(S) ADDED TO CELL #1 REGION: SP 5.49125133020526676E-033 : : :

:

1 GRIDPOINT(S) REMOVED FROM CELL #1 REGION: SP

CPU time used in timestep 4 seconds 1 GRIDPOINT(S) ADDED TO CELL #1 REGION: SP 7.71124294139420605E-034 TIME = 86400.000 DT = 3536.1047 SUM OF SQUARES = 0.77112429E-33 CELL # 1 VELOCITY AT INTERFACE # 2 IS -0.56682962E-09 AND 0.0000000 POSITION OF INTERFACE FER / SP IS 0.49092820E-02 CELL # 1 VELOCITY AT INTERFACE # 3 IS 0.78786395E-09 AND 0.0000000 POSITION OF INTERFACE SP / gas interface IS 0.50389379E-02 U-FRACTION IN SYSTEM: FE = .992131714511163 O = .0257309657475645 TOTAL SIZE OF SYSTEM: .0050389379035 [m]

MUST SAVE WORKSPACE ON FILE WORKSPACE SAVED ON FILE RECLAIMING WORKSPACE DELETING TIME-RECORD FOR TIME 0.0000000 DELETING TIME-RECORD FOR TIME 0.10000000E-06 DELETING TIME-RECORD FOR TIME 0.30000000E-06 DELETING TIME-RECORD FOR TIME 0.70000000E-06 DELETING TIME-RECORD FOR TIME 0.15000000E-05 DELETING TIME-RECORD FOR TIME 0.31000000E-05 DELETING TIME-RECORD FOR TIME 0.63000000E-05 DELETING TIME-RECORD FOR TIME 0.12700000E-04 DELETING TIME-RECORD FOR TIME 0.25500000E-04 DELETING TIME-RECORD FOR TIME 0.51100000E-04 DELETING TIME-RECORD FOR TIME 0.10230000E-03 DELETING TIME-RECORD FOR TIME 0.20470000E-03 DELETING TIME-RECORD FOR TIME 0.40950000E-03 DELETING TIME-RECORD FOR TIME 0.81910000E-03 DELETING TIME-RECORD FOR TIME 0.16383000E-02 DELETING TIME-RECORD FOR TIME 0.32767000E-02 DELETING TIME-RECORD FOR TIME 0.65535000E-02 DELETING TIME-RECORD FOR TIME 0.13107100E-01 DELETING TIME-RECORD FOR TIME 0.26214300E-01 DELETING TIME-RECORD FOR TIME 0.52428700E-01 DELETING TIME-RECORD FOR TIME 0.10485750 DELETING TIME-RECORD FOR TIME 0.20971510 DELETING TIME-RECORD FOR TIME 0.41943030 DELETING TIME-RECORD FOR TIME 0.83886070 DELETING TIME-RECORD FOR TIME 1.6777215 DELETING TIME-RECORD FOR TIME 3.3554431 DELETING TIME-RECORD FOR TIME 6.7108863 DELETING TIME-RECORD FOR TIME 13.421773 DELETING TIME-RECORD FOR TIME 26.843545 DELETING TIME-RECORD FOR TIME 53.687091 DELETING TIME-RECORD FOR TIME 107.37418 DELETING TIME-RECORD FOR TIME 214.74836 DELETING TIME-RECORD FOR TIME 429.49673 DELETING TIME-RECORD FOR TIME 858.99346 DELETING TIME-RECORD FOR TIME 1717.9869 DELETING TIME-RECORD FOR TIME 3435.9738 DELETING TIME-RECORD FOR TIME 6871.9477 DELETING TIME-RECORD FOR TIME 13743.895 DELETING TIME-RECORD FOR TIME 22383.895 DELETING TIME-RECORD FOR TIME 31023.895 DELETING TIME-RECORD FOR TIME 39663.895 DELETING TIME-RECORD FOR TIME 48303.895 DELETING TIME-RECORD FOR TIME 56943.895 DELETING TIME-RECORD FOR TIME 65583.895 DELETING TIME-RECORD FOR TIME 74223.895



SYS:

SYS:SYS:SYS: @@ exi3_plot.DCMSYS:SYS: @@SYS: @@ FILE FOR GENERATING GRAPHICAL OUTPUT FOR EXAMPLE i3SYS: @@SYS:SYS: @@SYS: @@ GO TO THE DICTRA MONITOR AND READ THE STORE RESULT FILESYS: @@SYS: go d-m attempt to request license:DIC_FULL got license :DIC_FULL releasing license :TC_DLL NO TIME STEP DEFINEDDIC> read exi3b OKDIC>DIC> @@DIC> @@ ENTER THE POST PROCESSORDIC> @@DIC> post


POST-1:POST-1: @@POST-1: @@ LET’S PLOT THICKNESS OF THE OXIDE LAYER GROWING AT THE SURFACE.POST-1: @@ FOR THIS PURPOSE WE NEED TO ENTER A FUNCTION ACCORDING TO BELOW.POST-1: ent func oxidethFUNCTION: poi(sp,upper)-poi(sp,lower)&POST-1: @@POST-1: @@ WE PUT THIS FUNCTION ON Y-AXISPOST-1: @@POST-1: s-d-a y oxidethPOST-1:POST-1: @@POST-1: @@ AND PLOT OXIDE THICKNESS VERSUS TIMEPOST-1: @@POST-1: s-d-a x time INFO: Time is set as independent variablePOST-1:POST-1: @@POST-1: @@ SINCE WE ARE PLOTTING A FUNCTION WE NEED TO SPECIFY A PLOT CONDITIONPOST-1: @@POST-1: s-p-c interface sp upperPOST-1:POST-1: app y exi3a.exp 0; 1;POST-1:POST-1: plot SCREEN



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