henrik larsson thermo-calc software abweb.access.rwth-aachen.de/.../2012_henrik_larsson.pdf ·...

Thermo-Calc Software

Anwendertreffen, Aachen, 6.-7. September 2012

Henrik Larsson

Thermo-Calc Software AB

Thermo-Calc SoftwareThermo-Calc

A brief history:

1973 First CALPHAD meeting

1977 Development of Thermo-Calc starts

1981 First version of Thermo-Calc

1984 First sale of Thermo-Calc

1994 First sale of Dictra

Citations per Year

Calphad

Thermo-Calc1994 First sale of Dictra

1997 The company, Thermo-Calc Software AB,

is formed

2011 First sale of TC-Prisma

DICTRA

Thermo-Calc



•About 25 employees (majority have PhD) in Stockholm and Pittsburgh

•Agents in Germany, Brazil, India, China, South Korea, Japan and Australia

•Users in more than 70 countries •Users in more than 70 countries


Industry� Several projects with industry support, e.g. development of thermodynamic and kinetic

databases for Ni-alloys.� Cooperation Agreement with QuesTeK Innovations LLC on development of software for

precipitation modeling.� Several Sub-license Agreements in place, e.g. with ACCESS e.V. for MICRESS®.

UniversitiesConsultancy Agreement with KTH, Sweden

Several established collaborations:


� Consultancy Agreement with KTH, Sweden� Project Agreements with Several Chinese universities, e.g. Central South Univ. Changsha

“Industry/University Collaborative Research Centers”� HERO-M, Hierarchic Engineering of Industrial Materials (KTH, Sweden)� CCMD, Center for Computational Materials Design (Penn State and Georgia Tech, USA)� CIMJSEA, Center for Integrative Materials Joining Science for Energy Applications (OSU in

collaborations, USA)

Other collaborations� SGTE (Scientific Group Thermodata Europe)� VDEh-BFI-working group on "Thermodynamic modelling in metallurgy"


� ROI of $3-$9 for every $1 invested (source IDC White paper on Modeling and Simulation: The Return on Investment in Materials Science, July 2004; sponsored by Accelrys Inc.)

� Accelerated development and implementation of new materials into plant and products.

� Better understanding of the material (stronger patents, understanding tail effects of

Benefits of modeling and simulation

compositional variation that can be difficult to determine experimentally).

� Innovative – can make calculations for a wider range of composition space than you would normally based on incremental development methods => lead to breakthrough ideas.

� Relevant experiments not always possible (e.g. canister material for nuclear waste storage).

� Does not replace the need for experiment and testing, but compliments it by better targeting of experiments.



Company Update

Since the meeting in Aachen last year:

•Two more PhD:s employed (In Stockholm and Pittsburgh)

•Major software release, TC-Prisma

•Several new/updated databases: •Several new/updated databases: TCFE7, TCMG1, MOBFE2, TTAL8, TTMG5, TCAL2

Upcoming:•Major software release, TC 3.0, at the end of the year•Dictra 27, 1st quarter 2012•TQ8, 1st quarter 2012

Thermo-Calc SoftwareProducts

• Thermo-CalcClassic console version and GUI version

• DictraDiffusion problem modelling

• TC-PrismaModelling of precipitation phenomena

• API:sTo access Thermo-Calc in your own code (Fortran, C, Matlab, tentatively: Python)

• DatabasesThermodynamic and kinetic

• Training

• Consultancy

Thermo-Calc SoftwareOutline

• TC-Prisma presentation and demo

• TC 3.0 demo

• TQ8

• Dictra 27: intro and results from a tentative case study

• New/updated databases


TC-Prisma

Thermo-Calc SoftwareIntroduction – TC-PRISMA

TC-PRISMA A general computational tool for simulating kinetics ofdiffusion controlled multi-particle precipitation process in multi-component and multi-phase alloy systems. TC-PRISMA is based onLanger-Schwartz theory [1], and it adopts the Kampmann-Wagnernumerical (KWN) method [2] to compute the concurrent nucleation,growth, and coarsening of dispersed phase(s).

[1] Langer J, Schwartz A. Phys. Rev. A 1980;21:948-958.[2] Wagner R, Kampmann R. Homogeneous Second Phase Precipitation. In: HaasenP, editor. Materials Science and Technology: A Comprehensive Treatment. Weinheim: Wiley-VCH, 1991. p. 213.


Features:

• Powered by Thermo-Calc and DICTRA calculation engine• Linked to Thermo-Calc and DICTRA databases

• Concurrent nucleation, growth, and coarsening • Multicomponent nucleation and growth models• Multicomponent nucleation and growth models• Account for different type of nucleation sites• Treat cross diffusion and high supersaturation

• Highly intuitive Graphic User Interface (GUI)• Run macros or scripts

Thermo-Calc SoftwareIntroduction – PRISMA vs DICTRA

TC-PRISMA vs DICTRA

DICTRA is for simulation of Diffusional Controlled TRAnsformationin multicomponent system

– Single-phase problems: homogenization, carburization

– Moving boundary problems: solidification, dissolution, growth, and coarsening

– No nucleation, and no unified treatment to growth and coarsening

– For precipitation, good for detailed multicomponent analysis of composition profile evolution in diffusion zone

TC-PRISMA is for precipitation simulation with multi-particle

interaction in multicomponent systems– Unified treatment of nucleation, growth, dissolution, and coarsening of

dispersed particles

– Not suitable for formation of non-dispersed high volume new phases


Output

• Particle Size Distribution

• Number Density

• Average Particle Radius

• Volume Fraction

Input

• Thermodynamic data

• Kinetic data

• Alloy composition

• Temperature - Time • Volume Fraction

• Matrix composition

• Precipitate composition

• Nucleation rate

• Critical radius

• TTP

• Temperature - Time

• Simulation time

• Property data (Interfacial energy, volume, etc.)

• Nucleation sites and related microstructure information

TC-PRISMA


Simulation – Setup

Calphad Database Calculation

TC-PRISMA Software Basics

Calculation Settings� Numerical parameters� Grid Distribution

System� Databases

Matrix/Precipitate phases

Conditions� Multi particle or TTT � Composition

Additional Data� Interfacial Energies� Phase Boundary Mobility

� Grid Distribution� Growth Rate Model

� Matrix/Precipitate phases � Composition� Temperature� Simulation time� Nucleation Properties

� Phase Energy Additions� Mobility Enhancement� Phase Volumes


Al-Sc Al-Sc Ni-base

Ni-base Steel Steel

Thermo-Calc SoftwareModels and Model Parameters

Liq

αααα

LS (Langer-Schwartz) and KWN (Kampmann and Wagner Numerical) Approach

( ) [ ],( ) ( , ) ( , )

f r tr f r t j r tυ

∂ ∂=− +

Continuity equation

T

XB BA

αααα

ββββ

[ ]( ) ( , ) ( , )r f r t j r tt r

υ=− +∂ ∂

( ) ( ) 30 0

4,

3C C C C f r t r drα α β α π∞

= + − ∫

Mass balance

Thermo-Calc SoftwareGrowth rate models

( ) ( ) rMccc iiiiiii ξµµυ βααβαβααβ ///// −=−r

Vmii

βαββα σµµ 2// +=

Advanced – Analytical Flux-balance Approximation

Simplified – Pseudo-steady state Approximation

[Q. Chen, J. Jeppsson, J. Ågren, Acta Mater. 56(2008)1890-1896]

2 mm

VKG

r r

συ = ∆ −

Pseudo-binary dilute solution Approximation

r

D

XX

XXβαβ

βαα

υ /

/

−−=

/ 1 2exp( )e m

e e

X VX

X X X RTr

α βα β

α β ασ−=

−

( )12/ /

/

( ) ( )

( )i i i

i i i

X r X rK

X r M

β α α β

α β

ξ−

− =

∑

Thermo-Calc SoftwareMain Assumptions and Limitations

• Mean field

• 3D Spherical particle

• Stoichiometric precipitate or no diffusion in solution precipitate

• No hard impingement or splitting of particles or particles developed into dendritic or other non-equiaxed morphology

• Not suitable for spinodal decomposition• Not suitable for spinodal decomposition

• Not suitable for displacive transformation


TQ8

Thermo-Calc SoftwareTQ-api

C Interface

Application

Thermo-Calc kernel

Fortran Interface

C Interface


TQ8 (planned release 1st quarter 2013)

•A corresponding C interface has been implemented. Essentially a C layer on top of the Fortran routines

•Utility to set ”ideal” composition of a composition set; to make sure that, for example, FCC#2 corresponds to to make sure that, for example, FCC#2 corresponds to M(C,N)

•A general, dynamic interpolation scheme has been implemented. Linear expansion in T-P-composition space. Used internally in Dictra27.


TQ8 – cont.

• Intel Fortran compiler support on Linux

• Some changes in default compiler switches on Windows

• Minor change in argument list; ”iwse” is now an argument to all routines

Thermo-Calc SoftwareInterpolation scheme

Dynamic interpolation scheme

Possibility at a slight cost of accuracy to rapidly obtain equilibrium values for state variables and functions for many different values of a predefined set of conditionsmany different values of a predefined set of conditions

Multiple sets of conditions and requested variable values can be defined in order to obtain different values for different situations

Accuracy of the scheme can be adjusted by setting the number of steps in the composition / temperature / pressure space where the interpolation is performed

Thermo-Calc SoftwareAdaptive interpolation scheme

com

posi

tion/

Tem

pera

ture

Interpolation space composition/Temperature

Inte

rpol

atio

n sp

ace

com

posi

tion/

Tem

pera

ture

24

Thermo-Calc SoftwareInterpolation scheme

For a given set of conditions

The scheme builds up an interpolation matrix within the bounds of the conditions that have been previously defined

Provided that the subsequent condition values are kept within these limits the returned values are calculated from the interpolation matrix, if the condition values are outside these limits the scheme automatically extends the interpolation matrix.

The scheme extends the interpolation matrix so that it can return values The scheme extends the interpolation matrix so that it can return values from a growing range of conditions in composition, temperature and pressure.

In the case that the memory requirements for extending the interpolation exceeds the available memory, the nodes in matrix that have less frequently used will be removed, thereby freeing memory.

25

Thermo-Calc SoftwarePerformance

26

Thermo-Calc SoftwarePerformance

27


Interpolationscheme testusing Dictra27

Fe-Cr-NiDiffusion couple

Using interpolation schemeCPU-time 11 s

Without interpolation schemeCPU-time 180 s


Dictra 27 (planned release 1st quarter 2013)

A new, additional, moving phase boundary model has been implemented based on [Larsson, Reed, Acta Mat 56(2008)3754]

•Higher degree of robustness, longer simulation times•Higher degree of robustness, longer simulation times

•New model allow multiple phases on either side of an interface

•Automatic switching between the classic and the new moving phase boundary model

Thermo-Calc SoftwareDictra 27 – moving phase boundary models

Classic

• Local equilibrium assumption

• Sharp interface

• Solve flux balance equations at interface

• Allows diffusion problem to be solved

α γz

ck

( ) nkJJccv kkkk ,,1/K=−=− γαγαγα

separately in each phase

New

• Local equilibrium assumption

• Finite interfacial width

• Explicit expression for interface velocity

( )

( )∑

∑

−∂∂

−∂∂

=γα

α

γαα

γα

kkk

kkk

ccN

f

JJN

f

v

int

int/

Thermo-Calc SoftwareDictra 27

Multiple phases allowed on either side of an interface

For example:

Interphase precipitation:α+M(C,N) γ

Reaction product inside spinodal:

Be aware of the (potential) loss of degrees of freedom!

αγ1+γ2


Tentative simulation of diffusion during

welding of AISI 2304 duplex stainless steel

www.thermocalc.com

welding of AISI 2304 duplex stainless steel

using DICTRA 27 (release 2013)

Henrik Larsson, Paul Mason

CIMJSEA meeting, Lehigh University, July 2012

Acknowledgement: Staffan Hertzman, Outokumpu Stainless Research Foundation

Thermo-Calc SoftwareThe DICTRA Software

A 1D finite difference code for simulation of DIffusion Controlled TRAnsformations in multi component alloys.

The result of more than 20 years and 60 man-years R&D at:

Emphasis has been placed on

� Royal Institute of Technology (KTH) in Stockholm, Sweden� Max-Planck Institute für Eisenforschung in Düsseldorf, Germany

Emphasis has been placed on linking fundamental models to critically assessed thermodynamic and kinetic data, allowing simulations to be performed with realistic conditions on alloys of practical importance.

Helander et al., ISIJ Int. 37(1997), pp. 1139-45

Example: Interdiffusion in compound

Thermo-Calc SoftwareDICTRA – Already applied to numerous problems

Carburizing and decarburization

Microsegregation during solidification

Precipitate growth and dissolution

Precipitate coarsening

Interdiffusion in coating/substrate systems

TLP bonding of alloys and much more…

Ball screw for the AirbusA380 aircraft: a martensitic as carburized stainless steelExample: Simulation of carbon evolution in

high alloyed steels by Aubert & Duval,

2.60 m

0,0

0,4

0,8

1,2

1,6

2,0

2,4

2,8

3,2

3,6

4,0

4,4

4,8

0 100 200 300 400 500 600 700 800 900µm

%C

profil carbone calculé en fin d'enrichissement

profil carbone calculé après 3h de diffusion

Fe-12Cr-2Ni-2Mo-0.12C at 955°C::

Calculated carbon profile at the end of the enrichment step

Calculated carbon profile after 3h of diffusion

high alloyed steels by Aubert & Duval, France.

Turpin et al., Met. Trans. A 36(2005), pp. 2751-60

Distance from surface (µm)

Car

bo

n c

on

ten

t (%

)

Thermo-Calc SoftwareKinetic and Thermodynamic input

All simulations depend on assessed kinetic and thermodynamic data that is supplied in databases.

Diffusivities ∑

∂∂−

∂∂−=

i n

i

j

iikkik

nkj xx

MxxDµµδ )(

A numerical finite difference scheme is used for solving a system of coupled parabolic partial differential equations.

DATABASESKinetic Thermodynamic

Mobilities Gibbs Energy

2

2

x

G

∂∂

Thermo-Calc SoftwareKinetic Databases (in a CALPHAD spirit)

Diffusion without a chemical gradient:

- Tracer diffusion coefficientsE

xper

imen

tsT

heor

yDiffusion under a chemical gradient:

- Chemical interdiffusion coefficients

- Intrinsic diffusion coefficients- Ab-initio

-Correlation

Models

( ) ),,(ln PTxfRTMB =α

Correlation

Parameter Optimization

Database

Kinetic properties


Dictra 27 (to be released 2013)

•New, complementary, moving phase boundary model-Finite interfacial width-Local equilibrium assumed at interface (as in classic model)-More robust, but also computationally more demanding-Allows multiple phases on either side of an interface-Allows multiple phases on either side of an interface

•Automatic switching between the new robust model and the classic computationally less demanding model


weld

1D simulation of this section

Approximations:•1D

Simulation of welding - general

•1D•Same filler as base material (or assume no mix between filler and base)

•Ad hoc time-temperature function•Local equilibrium at solid-liquid interface•Local ferrite/austenite proportions in solid equilibrated at all times •Only consider 4 components, Fe-Cr-Ni-N


Simulation domain

1500 µm

t=0 s

T=1300 K T=1300 K

SolidLiquid nucleates here

Heating finished after 1 s

α+γ

Simulation of welding - setup

t=1 s

T=1300 K T=2000 K

Solid

t=15 s

T=1300 K T=1300 K

Solid

Liquid Heating finished after 1 s

Cooling finished after 15 s

α+γ

α+γ


Tem

pera

ture

[K]

Heating, 1 s

t=1 s

Simulation of welding – time/temp/dist function

Distance [m]Base material Weld

Tem

pera

ture

[K]

Cooling, 14 s

t=0, 15 s


Time for nucleation/growth/dissolution offerrite/austenite in the solid region is ignored

ChemicallyHomogeneous 2304

Temperature [K]

Fe 23 Cr 4 Ni 0.12 N

Tsol=1720 KTliq=1760 K

Schematically:

For

Simulation of welding

Distance

Distance

Temperature [K]

Fraction ferrite

0.5

1.0

1300

1580If

Then


Distance

Temperature

Typical rolled duplex microstructure


αα+γ

Solid Liquid

α−L local equilibrium

microstructure

HTHAZ microstructure

Micrographs from E Westin, Thesis, KTH, 2010


Spatially non-isothermal simulations

z

T

T

QcM

zcMJ k

kkk

kkk ∂∂−

∂∂−=

∗µFlux of component k:

Driving forces:


Chemical potential gradient Temperature gradient(Ludwig-Soret effect)

Driving forces:

∗kQ Heat of transport

Problem: Data is scarce

In multiphase regions, [M kck] and Qk

* are ”averages” over phases present locally


Simulation results without heat of transport

Fra

ctio

n fe

rrite

t=15 s


Fra

ctio

n fe

rrite

Welding of AISI 2304 using ISO 23 7 NL fillerFrom: E Westin, Thesis, KTH, 2010


Simulation results without heat of transport


Fra

ctio

n fe

rrite


Heat of transport data

44

100

−=

−=

∗

∗

C

C

Q

Q

γ

αIn ferrite:

In austenite:

Shewmon, Acta Met 8(1960)605

Höglund, Ågren, J Phase Equil Diff 31(2010)212Okafor et al, Met Trans A 13A(1982)1713


0

0

44

,, =

=

=

=

−=

∗

∗

∗∗

∗∗

NiFeCr

LN

CN

CN

C

Q

Q

QQ

QQ

Q

γγ

αα

In austenite:

Assume:

Okafor et al, Met Trans A 13A(1982)1713

0<∗kQ

Diffusion towardshot end

Thermo-Calc SoftwareSimulation of welding

Simulation results with heat of transport data for Nitrogen

Fra

ctio

n fe

rrite


Comparison – effect of heat of transport

Fra

ctio

n fe

rrite

Fra

ctio

n fe

rrite

With Without


Thermo-Calc SoftwareSummary

• Dictra 27 to be released 2013• A more general, more robust moving phase boundary model, but

computationally more demanding

• Tentative simulation of diffusion during welding• Qualitative agreement with experiment

• Impact of various simulation parameters need to be investigated:• Impact of various simulation parameters need to be investigated:- Time-temperature function

- Heat of transport

- Filler material

- ...


Database update

• TCFE7

• MOBFE2• MOBFE2

• TCMG1.1

• TCAL1.2

Thermo-Calc SoftwareSteels - TCFE7 and MOBFE2

Improvements from version 6 includes:

� The elements Ta and Zr and relevant phases associated with these elements

have been added.

� Extended description of solid oxides incorporated from TCOX4.� Al-Ca-Cr-Fe-Mg-Mn-Ni-Si-O

TCFE7 and MOBFE2 were released in March 2012.

� Improving the present descriptions for liquid, sigma- and mu-phase.

� Improving the present description with respect to boron.

� Improvements to some specific systems, such as e.g. Fe-Nb, Fe-Nb-C,

and Fe-Mn-N.

� Incorporating a description for G-phase.

� Improvements of the miscibility gaps in carbide systems.

� Updating the molar volume data.

� MOBFE2 has been updated to include mobility data for Ta and Zr for compatibility

Thermo-Calc SoftwareTCFE7

Extended description of solid oxides

Acknowledgement: Malin Selleby, KTH


Validation of composition of various carbides


Liquidus temperature Density


Cemented Carbides

In the long term the best solution would be a Co-base databaseOur recommendation at present: Use TCFE7

CCC1: C,Co,Nb,Ta,Ti,WTCFE7: C,Co,Cr,Fe,Mo,N,Nb,Ni,Ta,Ti,V,W,Zr

Thermo-Calc SoftwareMagnesium alloys - TCMG

� 23 elements

� 149 binary systems

Mg Al Ca Ce Gd Mn Nd Sn Sr Y Zn Zr

Ag Cu Fe K La Li Na Ni Pr Si Th

TCMG1 TCMG2(2012.12)(2012.02)

More ternary systems

Multicomponent systems

Refinements

TCMG1.1(2012.08)

� 149 binary systems� 59 ternary systems� 396 phases

� Major updates from V1.0 to V1.1:o Reassessment of Gd-Mg-Zno Added: Ca-Nd, Ca-Mn, Ce-Gd and Nd-Sro Added: Ca-Mg-Zr, Gd-Mg-Zr, Ce-Gd-Mg and Gd-Mg-Sr

Thermo-Calc SoftwareTCMG

Assessed binaries and ternaries

Thermo-Calc SoftwareMg-Gd-Zn

� Solubility of Zn in GdMg 3 (D03, cF448, F-43m)

� Mg-rich phase equilibria

� M. Yamasaki, et al. Acta Mater. 55 (2007) 6798.� Y. Wu, et al., J. Mater. Sci. 44 (2009) 1607.� H.Y. Qi, et. al., J. Mater. Sci. 47 (2012) 1319.� Y. Liu, et al. Mater. Trans. 49 (2008) 941.� S. Zhang, et al. Magnesium Technology 2011.

Calculated Mg-rich corner of the Gd-Mg-Zn phase equilibria at 473 K

� H.L. Chen, unpublished work, in this project.

Thermo-Calc SoftwareMg-Gd-Zn

� H.L. Chen, unpublished work, in this project.Alloys, at. % As-cast

microstructure

Solidification

calculation

References

Mg-1.33Zn-1Gd (Mg)+I (Mg)+I [2007Liu]Mg-2Zn-8Gd (Mg)+w (Mg)+w [2008Liu1]Mg-2Zn-4Gd (Mg)+w (Mg)+w [2008Liu1]Mg-2Zn-2Gd (Mg)+w (Mg)+w [2008Liu1]Mg-5Zn-3.33Gd (Mg)+w+I (Mg)+w+I [2008Liu1]Mg-5Zn-2.50Gd (Mg)+I+w (Mg)+I+w [2008Liu1]Mg-5Zn-1.67Gd (Mg)+I+w (Mg)+I+w [2008Liu1]Mg-5Zn-0.83Gd (Mg)+w+I (Mg)+I [2008Liu1]Mg-5Zn-0.50Gd (Mg)+I (Mg)+I [2008Liu1]Mg-5Zn-0.28Gd (Mg)+I (Mg)+I+Mg51Zn20 [2008Liu1]Mg-5Zn-0.20Gd (Mg)+I (Mg)+I+Mg51Zn20 [2008Liu1]Mg-5Zn-0.13Gd (Mg)+I (Mg)+I+Mg51Zn20 [2008Liu1]Mg-0.6Gd-3.5Zn (Mg)+I+MgZn (Mg)+I [2007Liu]

Calculated liquidus projection of Gd-Mg-Zn

Mg-0.6Gd-3.5Zn (Mg)+I+MgZn2 (Mg)+I [2007Liu]Mg-2Gd-1Zn (Mg)+w (Mg)+w [2007Yam]Mg-2Gd-1Zn-0.18Zr (Mg)+w+14H (Mg)+w [2009Wu1]Mg-1.0Zn-1.0Gd (Mg)+w+14H (Mg)+w [2011Zha]Mg-1.5Zn-1.5Gd (Mg)+w+14H (Mg)+w [2011Zha]Mg-2.0Zn-2.0Gd (Mg)+w+14H (Mg)+w [2011Zha]Mg-2.5Zn-2.5Gd (Mg)+w+14H (Mg)+w [2011Zha]Mg-1.0Zn-0.8Gd (Mg)+w (Mg)+I+w [2011Zha]Mg-1.2Zn-1.0Gd (Mg)+w (Mg)+w+I [2011Zha]Mg-2.0Zn-1.5Gd (Mg)+w (Mg)+w+I [2011Zha]Mg-2.5Zn-2.0Gd (Mg)+w (Mg)+w [2011Zha]Mg-1.5Zn-1.0Gd (Mg)+I+w (Mg)+I+w [2011Zha]Mg-2.5Zn-1.5Gd (Mg)+I+w (Mg)+I+w [2011Zha]Mg-3.0Zn-2.0Gd (Mg)+w+I (Mg)+w+I [2011Zha]

� Y. Liu, et. al., Mater. Trans. 49 (2008) 941.� S. Zhang, et al., Magnesium Technology 2011.


The 14H phase in Mg-Zn-Gd, Long Period Stacking Ordered, ”LPSO”, structure

Kawamura, Yamasaki, Mater Trans 48(2007)2986

Thermo-Calc SoftwareAluminium alloys - TCAL

� 26 elements

� 147 binary, 58 ternary, and 12 quaternary systems

TCAL1.0 TCAL2(2012.12)(2011.05)

+ Volume

+ more key systems

TCAL1.1(2012.05)

TCAL1.2(2012.08)

Al Cu Fe Mg Mn Ni Si Zn

B C Cr Ge Sn Sr Ti V Zr

Ag Ca H Hf K La Li Na Sc

� 147 binary, 58 ternary, and 12 quaternary systems

� 346 phases

� Major updates from V1.0 to V1.2:

o Refinement of Al-Zn-Mg-Cu-(Fe), Al-Cu-Mg-Si and Al-Fe-Mn-Si systems

o Adding Cu-Li, Li-Mg, Al-Cu-Li and Al-Li-Mg

o Re-validated against wrought Al alloys from 2xxx to 8xxx series and 2xx.x and 3xx.x series foundry Al alloys

o Adding Al-Cr-Si (+Al13Cr4Si4)

o …

Thermo-Calc SoftwareTCAL

Assessed binaries and ternaries

Thermo-Calc SoftwareAl-Cu-Mg-Zn alloy system

Figures: Calculated isothermal sections at 733 K

(a) at 6 wt.% Zn

(b) at 8 wt.% Zn

(c) at 90 wt.% Al

Thermo-Calc SoftwareAl-Cu-Mg-Si alloy system

Figures: Calculated isothermal sections at 773 K

(a) at 1.2 wt.% Si (b) at 4.5 wt.% Cu

Thermo-Calc SoftwareValidation against commercial alloys

Scheil calculation of the A356.1 alloy(Al), Al1 5Si2Mn4, Al9Fe2Si2, (Si), Al18Fe2Mg7Si10, and Mg2Si (in a small amount) are found in microstructures

Equilibrium calculation of the A356.1 alloy

Thermo-Calc SoftwareValidation against commercial alloys

For alloy 204.2, (Al), Al13Fe4, Al7Cu2Fe and Al2Cu are found in the microstructure as predicted from the calculations.

For alloy 332.1, (Al), Al15Si2Mn4, Al9Fe2Si2, (Si), Al18Fe2Mg7Si10, Q_AlCuMgSi, and Al2Cu are found in the microstructure as predicted from the calculations, while Mg2Si is missing in the calculation.

Thermo-Calc SoftwareAl-Cu-Li - (Mg-Zn-Ag) alloy systems

4 ternary phases considered in Al-Cu-Li

T1, Al2CuLiT2, A10.57Cu0.11Li0.32TR, Al0.55Cu0.117Li0.333TB, Al0.60Cu0.32Li0.08

Al-Cu

Al-Mg

Cu

Mg

Li


Work in progress

TCNI6 (new elements: O, Ru, Y)SSUB5 (∼400 new substances)MOBAL3MOBNI3

henrik larsson thermo-calc software abweb.access.rwth-aachen.de/.../2012_henrik_larsson.pdf ·...

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