Data Evaluation Activities

at NIFS

Izumi Murakami

Atomic and Molecular Processes Section,

Fusion Systems Research Division,

Department of Helical Plasma Research,

National Institute for Fusion Science,

Oroshi-cho 322-6, Toki, Gifu 509-5292, Japan

1st IAEA CM on Procedure of evaluation

for AM/PWI data for Fusion, NIFS, Feb 7-9, 2012

Development for Atomic and Molecular Numerical Database in NIFS

1977－ present

IAEA Advisory Group Meeting of A&M Data for Fusion; Data Center Network

1977－1989

IPPJ-AM (64 reports)

1990－present

NIFS-DATA (113 reports)

1978－1989

Nagoya Univ.

Institute of Plasma Physics

1989－2004

NIFS

Data Planning Center

2004－2009

NIFS

Coordination

Research

Center

Data Compilation for nearly 40 Years （Data Bank）

1981

AMDIS

1985

CHART

SPUTY

BACKS

2001

AMOL

CMOL 1990s

ALADDIN

1998

AMDIS

Rec.

2010 - present

NIFS

Fusion

Systems

Research

Division

2001

AMDIS to

GENIE

Retrievable databases in computer

Reports

Organization

Working groups, Domestic collaborations

Working groups

International A&M database activities

2002 - [satellite databases]

1997

WWW

1973－1977

Nagoya Univ. IPP

Atomic Processes WG

IPPJ-DT-48 (’75), 50(’76)

2001

GENIE

Search engine

2. NIFS AM Numerical Database http://dbshino.nifs.ac.jp/

Main entrance

Satellite

databases

Click to

access each

database

Information

on each

database

DB Name Contents Period Records （Feb. 3, 2012）

AMDIS

EXC Electron impact excitation of atoms

1961-2011

464,763

(408,164 (Aug. 2009))

ION Electron impact ionization of atoms

DIO Electron impact dissociation of simple molecules

REC Electron recombination of atoms

CHART Charge exchange of ion-atom collision 1957-2010 7,054 (5,305)

AMDIS MOL (AMOL)

Electron collision with molecules

1956-2008 3,765 CHART MOL

(CMOL) Heavy particle collision with molecules

SPUTY Sputtering yield of solid 1931-2000 1,241

BACKS Reflection coefficient of solid surface 1976-2002 396

(AM Bibliographic database)

ORNL Bibliography on atomic collisions collected at ORNL, USA

1959-2008 77,714

AM and PWI Numerical Database (http://dbshino.nifs.ac.jp)

Data Evaluation by working group

• “Filtering” by the data-update working group for data to be put into the database for update: excluding “strange” data

• The working group consisted with Japanese atomic and molecular physicists search publications and compile AM data with some specific targets every 3 years. FY2009-2011: hydrogen isotopes FY2012- : light elements

• Reports: -NIFS-DATA-70 (2002) for data published before 2000. -NIFS-DATA-98 (2006) for H2, hydrocarbon, and other molecules -preparing one report for high Z elements.

Data evaluation by collaboration

• Domestic/international collaborations work on data evaluation for AM / PWI data.

• Evaluation are mainly done for electron-impact excitation cross sections and rate coefficients, and charge transfer cross sections for some ions.

• Old evaluated data are stored with ALADDIN format, which can be seen from our satellite database, “ALADDIN”.

• Results are published as NIFS-DATA reports as well as in journals.

• NIFS Databases are used to evaluate data.

AM data evaluation in NIFS-DATA 1. NIFS-DATA-109: N. Sakamoto, H. Tsuchida, T. Kato, S. Kamakura, H. Ogawa, K. Ishii, I.

Murakami, D. Kato, H. Sakaue, M. Kato, J. Berkowitz, M. Inokuti, “Oscillator Strength Spectra and Related Quantities of 9 Atoms and 23 Molecules Over the Entire Energy Region”, 2010

2. NIFS-DATA-104:I. Skobelev, I. Murakami and T. Kato, “Recommended Data on Electron-ion Collision Strengths and Effective Collision Strengths for Fe X, Fe XI and Fe XIII Ions”, 2009

3. NIFS-DATA-099: I. Skobelev, I. Murakami and T. Kato, “Recommended Data on Proton-Ion Collision Rate Coefficients for Fe XVII - FE XXIII Ions”, 2007

4. NIFS-DATA-095: I. Skobelev, I. Murakami, T. Kato, “Recommended Data on Proton-Ion Collision Rate Coefficients for Fe X - Fe XV Ions”, 2006

5. NIFS-DATA-091: H. Suno and T. Kato, “Cross Section Database for Carbon Atoms and Ions: Electron-impact Ionization, Excitation, and Charge Exchange in Collisions with Hydrogen Atoms”, 2004

6. NIFS-DATA-086: I. Murakami , J. Yan , H. Sato , M. Kimura , R. K. Janev , T. Kato, “Collision Processes of Li^3+ with Atomic Hydrogen: Cross Section Database”, 2004

7. NIFS-DATA-068 : R.K. Janev, J.G. Wang, I. Murakami and T. Kato, “Cross Sections and Rate Coefficients for Electron-Impact Ionization of Hydrocarbon Molecules”, 2001

8. NIFS-DATA-064: R.K. Janev, J.G. Wang and T.Kato, “Cross Sections and Rate Coefficients for Charge Exchange Reactions of Protons with Hydrocarbon Molecules”, 2001

9. NIFS-DATA-054: T. Kato and E. Asano, “Comparison of Recombination Rate Coefficients Given by Empirical Formulas for Ions from Hydrogen through Nickel”, 1999

10. NIFS-DATA-030: T. Nishikawa, T. Kawachi, K. Nishihara and T. Fujimoto, “Recommended Atomic Data for Collisional-Radiative Model of Li-like Ions and Gain Calculation for Li-like Al Ions in the Recombining Plasma”, 1995

11. NIFS-DATA-018: T. Kato, “Electron Impact Excitation Cross Sections and Effective Collision Strengths of N Atom and N-Like Ions -A Review of Available Data and Recommendations-”, 1992

Satellite databases

• Small databases are

linked at the database

top page, such as rate

coefficients of electron

dissociative

attachment to

molecular hydrogen.

• Database of Photo-

absorption cross

sections becomes

available recently

(since 2010).

ALADDIN database in NIFS

• Data files are described with ALADDIN format.

• Evaluated data KATO, KATO2, NIFS : IPPJ-AM-27, Itikawa et al., “Recommended Data on Excitation of Carbon and Oxygen Ions by Electron Collision”, 1983; Y. Itikawa et al., ADNDT 33, 149 (1985) and other publications, such as Berrington J. Phys. B 18, L395 (1985) are also included

• Search for excitation, C, with KATO

Each evaluation work

• Electron-impact excitation cross sections for N-like ion and N atom.

• Cross sections of ionization, excitation, and charge transfer for C atom and ions.

• Electron-impact excitation rate coefficients for Fe ions.

• Electron-impact ionization cross sections for hydrocarbon molecules.

• Excitation, ionization, and electron capture cross sections for Li3+ and H collision.

• Proton-impact excitation rate coefficients for Fe ions.

Data assessment meeting in Abindgon in March

1992

”Electron Excitation Data for Analysis of Spectral

Line Radiation from Infrared to X-ray Wavelengths:

Reviews and Recommendations”,ADNDT, 57, 1

(1994)

• Data assessment from H-like to F-like atom and ions, Si ions, S ions, Fe ions.

• NIFS-DATA-018: T. Kato, “Electron Impact Excitation Cross Sections and Effective Collision Strengths of N Atom and N-Like Ions -A Review of Available Data and Recommendations-”, 1992: N I ~ Fe XX.

• Recommended data are fitted to analytic formulae.

Kato (1992)

Suno and Kato, “Cross Section Database for Carbon Atoms and Ions: Electron-

impact Ionization, Excitation, and Charge Exchange in Collisions with Hydrogen

Atoms”, NIFS-DATA-91, 2004; ADNDT, 92, 407 (2006)

• Evaluation for atomic data for carbon atom and ions.

• Recommended data are fitted to analytic formula in which cross section behavior at high energy is considered.

Excitation: (J unresolved)

Suno & Kato (2006) Ionization

Suno & Kato (2006)

Charge exchange

I. Skobelev, I. Murakami and T. Kato, “Recommended Data

on Electron-ion Collision Strengths and Effective Collision

Strengths for Fe X, Fe XI and Fe XIII Ions”, NIFS-DATA-

104, 2009

• Recommended data are fitted to analytic formulae.

32

1 2 3 4 5 6 7 11 5 74 6

exp( ( / ) )( , , , , , , , )

1 ( / ) ( / )

pp xf x p p p p p p p p ppx p x p

32

1 2 3 4 5 6 7 12 5 74 6

exp( ( / ) )( , , , , , , , )

1 ( / ) ( / )

pp xf x p p p p p p p p ppx p x p

3 5 71 2 3 4 5 6 7 1 2 4 63( , , , , , , , ) exp( ( / ) )(1 ( / ) ( / ) )

pp pf x p p p p p p p p p x p x x p

0

0.5

1

1.5

2

2.5

3

1.0E+05 1.0E+06 1.0E+07

Electron temperature (K)

Eff

ecti

ve c

ollis

ion

str

en

gth

3s23p

5 2P3/2 - 3s

23p

4(1D)3d

2S1/2

3s23p

5 2P1/2 - 3s

23p

4(1D)3d

2S1/2

Figure 7. Comparison of effective collision

strengths, calculated for transitions 3s23p5 2P3/2 - 3s23p4(1D)3d 2S1/2 and 3s23p5 2P1/2 -

3s23p4(1D)3d 2S1/2 of Fe X:

solid line – [4], dashed line – [2], solid line with

∆ - [3], solid line with - [12].

Skobelev et al. (2009)

• Theoretical excitation rates are compared with experimental data which are available.

0

0.5

1

1.5

2

2.5

3

3.5

4

4.5

5

40 50 60 70 80 90 100

Electron temperature (eV)

Ex

cit

ati

on

ra

te (

10

-9 c

m3c

-1)

Exp [13] [2] [3] [4]

3s23p

5 2P1/2,3/2 - 3s

23p

4(1D)3d

2S1/2

Figure 12. Comparison of experimental and theoretical excitation

rates for transition 3s23p5 2P1/2,3/2 - 3s23p4(1D)3d 2S1/2 of Fe X:

solid line – [4], dotted line – [2], solid line with - experiment

[13].

0

2

4

6

Ex

cit

ati

on

ra

tes

fro

m g

rou

nd

co

nfi

gu

rati

on

(10

-9 c

m3s

-1)

[16] [17] [18] [19]

Level

3s23p3(2D)3d 1F3

0

1

2

3

0

2

4

0

2

4

[ 27 ]

[ 27 ]

[ 27 ]

[ 27 ]

Fig. 29. Comparison of experimental [27] and

theoretical [16-19] values of excitation rates for

some levels of Fe XI.

3s23p3(4S)3d 3D1

3s23p3(2D)3d 1D2

3s23p3(2D)3d 3P2

Evaluation of effective collision strengths of electron-

impact excitation for Fe ions

I. Murakami et al. (2011)

• Effective collision strengths of the Fe XXII 2s22p 2P1/2 – 2s22p 2P3/2 (open symbols) and the 2s22p 2P1/2 – 2s2p2 4P1/2 (filled symbols) transitions obtained by Zhang and Pradhan (1997) (squares), Badnell et al. (2001) (circles), and Landi and Gu (2006) (triangles) as a function of electron temperature.

Effective collision strengths of the Fe XIII

3s23p2 3P0 – 3s23p2 3P1 (open symbols)

and the 3s23p2 3P0 – 3s23p2 3P2 (filled

symbols) transitions obtained by Gupta

and Tayal (1998) (squares) , Tayal (2000)

(circles), and Aggarwal and Keenan (2005)

(triangles) as a function of electron

temperature.

I. Murakami (NIFS) et al.

Recommended data are selected for electron-impact

excitation

Ion Methoda Number of

level

s

inclu

ded

Principal

quantu

m

numbe

r of

levels

Log Te (K) Data file Refere

nc

e

Fe I BPRM 10 4 2.0 – 3.6 Pradhan’s Home

Pageb

[26] *

Fe II BPRM 16 (262) 3, 4 1.5 – 5 CDSc [27]

Fe III BPRM 219 3, 4 3.5 – 5 CDS [29] *

Fe IV NRRM 140 3, 4 3.3 – 5.7 CDS [31] *

Fe V RMPS 182 (359) 3, 4 4.6 – 5.6 ORNLd [33]

Fe VI DARC 96 (1728) 3, 4 4.3 – 6.8 ORNL [35]

Fe VII ICFTR 189 3 – 5 5.0 – 8.0 ORNL [37]

Fe VIII ICFTR 77 3, 4 4.5 – 6.5 CDS [38]

Fe IX RM 140 3, 4 5.4 – 7.0 CHIANTIe [40]

Fe X DARC 90 3 5.0 – 7.0 CDS [43]

Fe XI DARC 48 3 4.0 – 6.7 AA electric journal [48]

Fe XII RM 143 3 5.0 – 8.0 CHINTI [51]

Fe XIII DARC 97 3 5.0 – 6.8 CDS [53]

Fe XIV BPRM 135 3, 4 5.5 – 7.0 ApJS electric

journal

[55]

Fe XV DARC 53 3, 4 5.0 – 7.0 CDS [60]

Fe XVI DARC 39 3 – 7 5.0 – 7.0 CDS [64]

Fe XVII DARC 139 2 – 5 5.0 – 7.0 ORNL [68]

Fe XVIII ICFTR 279 2 – 4 5.2 – 8.2 OPEN-ADASf

Flike_mcw05#fe17.

dat

[70]

Fe XIX ICFTR 342 2 – 4 4.9 – 7.9 ORNL / CDS [73]

Fe XX ICFTR 302 2 – 4 5.3 – 8.3 ORNL / CDS [75]

Fe XXI ICFTR 200 2 – 4 4.9 – 7.9 ORNL [20]

Fe XXII ICFTR 204 2 – 4 5.0 – 8.0 ORNL [21]

Fe XXIII ICFTR 98 2 – 4 6.3 – 8.1 ORNL / CDS [83]

Fe XXIV ICFTR 106 2 – 5 6.2 – 8.0 ORNL [84]

Fe XXV ICFTR 49 2 – 5 6.0 – 9.0 ORNL [86]

Fe XXVI DARC 25 2 – 5 5.6 – 7.7 CDS [88]

Janev, Wang, Murakami, Kato, “Cross Sections

and Rate Coefficients for Electron-Impact

Ionization for Hydrocarbon Molecules”, NIFS-

DATA-68 (2001)

• Examining high energy behavior and scaling:

Janev et al. (2001)

• Checking branching ratio for dissociated fragments.

Janev et al. (2001)

• Recommended data are

fitted to analytic formulae

“Excitation, ionization, and electron capture cross sections

for collisions of Li3+ with ground state and excited

hydrogen atom”, I. Murakami, J. Yan, H. Sato, M.

Kimura, R.Janev, ADNDT, 94,161 (2008)

(NIFS-DATA-86, 2004)

• Li3+ + H(n0≥1) → Li3+ + H(n>n0), Li3+ + H(n0≥1) → Li3+ + H+ + e, Li3+ + H(n0≥1) → Li2+ (n’l’) + H+,

• Excitation:

• 1s n transition scaling

sn(q) ~qc(q) sn

(2) (E/q), E/q ≥ 10 keV/amu

sn(q) ~qc (q) sn

(2) (E), E/q ≤ 10 keV/amu

• where c (q)= , and sn(2) (E) is the

cross section for 1s →n transition induced by He2+ (given in Ref.[11]).

)21(5238.0

2q

Janev (Murakami et al. (2008))

• Fitting to analytic formulae and scaling low

• Excitation

106

9

875432

1

)(

1

exp)exp()1()exp()(

aa

q

nEa

Eaa

E

Eaa

E

EanEaan

s1s ->n (n=2,3,4)

86

7

5432

1

)exp()1()exp()(

bbexcEbE

Ebb

E

EbnEbbn

s1s ->n (n=5,6)

616

)7(

3

ns

nn excexc ss1s ->n (n≧7)

6

54321

exp1exp2

cexcE

Ecc

E

EcnEccn

sn0=2 ->n (n=3,4,5)

521062 2 excnexc cn ssn0=2 ->n (n=6-10)

10210

2

3

excexc

nn ssn0=2 ->n (n≧10)

FGHADLn

nnexc

s4

0

0 769.2n0 ->n

s

nn

s

ssn

n

sA

21

0

32

3

0

2.01

04.0184.0

3

8

2

0

1exp

nnD

4.01

253.01 0

2 nnnnL

s

nn

sDF

21

0

3.01

32

0

12

1

nn

nG

yzcyzcH ,, 22

232

321,

2

2zy

znzyzc

Janev (Murakami et al. (2008))

• Ionization

86

7

5432

10

exp1expaaion

EaE

Eaa

E

EanEaansn0=1

qEnfqn

nqion 2

04

0

0,

s

2;

3;

2;

3;

0

2

0

2

0

3

0

3

nHe

nHe

nLi

nLi

ion

ion

ion

ion

s

s

s

s

n0=2

n0=3

Enn

En ionnion ;33

; 0

4

0

0 0

ss E

nEn

2

0

30

n0≧4

Murakami et al. (2008)

• Electron capture

75

3

64

21,

1

expaa

a

n

CXaEaE

Eaa

s

3

5 7 9

1 2,

4 6 8

exp

1 ( / )

a

n

CX a a a

a a E

E a E a E as

3 12

5 7 149

1 2 10 11,

4 6 8 13

exp exp

1 ( / ) 1

a a

n

CX a a aa

a a E a a E

E a E a E a E as

3 12

5 7 14 169

1 2 10 11,

4 6 8 13 15

exp exp

1 ( / ) 1

a a

n

CX a a a aa

a a E a a E

E a E a E a E a E as

Proton-impact excitation rate coefficients for M-

and L-shell Fe ions Skobelev, Murakami, Kato, Astron. Astrophys. 511 (2010) A60

NIFS-DATA-95 (2006), NIFS-DATA-99 (2007)

0.0E+00

4.0E-11

8.0E-11

1.2E-10

1.6E-10

2.0E-10

0.0E+00 4.0E+07 8.0E+07 1.2E+08 1.6E+08

Temperature (K)

Ra

te c

oeff

icie

nt

(cm

3s

-1)

Collisional excitation rate coefficients for transition 2s22p2 3P1 – 3P2 in C-like Fe ions (Fe XXI):

solid thick line – formula (1) for protons, solid thin line – electrons [Butler & Zeippen 2000],

▲data [Faucher 1977], - data [Ryans et al. 1999; relativistic treatment].

Fitted with an

analytic formula

Electron-impact excitation

Proton-impact excitation

Fe XXI

Skobelev et al. (2010)

• Analytic formula 7

10 633 11 2 5

4

( / )( )[ ] 10 exp( ( / ) )

1 ( / )

pij p p

p

pT pp

C T cm s p p T pT p

Fig. 2. Proton collision rate coefficients for

transitions 3s23p4 3PJ − 3PJ′ in S-like Fe XI:

solid, dashed and dot lines – formula (3),

diamonds – Bhatia & Doschek (1995) and

triangle – Landman (1980) - data for 3P2 − 3P1

transition, × – Bhatia & Doschek (1995) and + –

Landman (1980) - data for 3P2 − 3P0 transition,

◦ – Bhatia & Doschek (1995) - data for 3P1 −

3P0 transition; solid thin lines with diamonds, ×,

◦ – electron rate coefficients of Gupta & Tayal

(1999) for transitions 3P2 − 3P1, 3P2 − 3P0 and

3P1 − 3P0, respectively.

PWI empirical formulae in NIFS-DATA

• NIFS-DATA-097: T. Ono, K. Shibata, T. Kenmotsu, T. Muramoto, Z. Li c T. Kawamura, “Extended Incident-Angle Dependence Formula of Sputter Yield”, 2006 (calculation)

• NIFS-DATA-089: T. Ono, Y. Aoki, T. Kawamura, T. Kenmotsu, Y. Yamamura, “An Extended Formula for the Energy Spectrum of Sputtered Atoms form a Material Irradiated by Light Ions”, 2004 (calculation)

• NIFS-DATA-065: T. Kenmotsu, Y. Yamamura, T. Ono and T. Kawamura, “A New Formula of the Energy Spectrum of Sputtered Atoms from a Target Material Bombarded with Light Ions at Normal Incidence”, 2001 (calculation)

• NIFS-DATA-062: R. K. Janev, Yu.V. Ralchenko, T. Kenmotsu, “Unified Analytic Formula for Physical Sputtering Yield at Normal Ion Incidence”, 2001

• NIFS-DATA-034: T. Ono, T. Kawamura, K. Ishii and Y. Yamamura, “Sputtering Yield Formula for B_4 C Irradiated with Monoenergetic Ions at Normal Incidence”, 1996 (calculation)

• NIFS-DATA-023: Y. Yamamura and H. Tawara, “Energy Dependence of Ion-Induced Sputtering Yields from Monoatomic Solids at Normal Incidence”, 1995

Summary

• In order to evaluate data, 1. Collect data and compare them using database, 2. Select good data, and 3. Fit with proper formulae which have correct asymptotic behavior

• For electron-impact excitation cross sections/ rate coefficients, mostly data are theoretically calculated and it is almost impossible to fit data because of huge data set.

• Problem is that it takes long time to finish one work.

原子分子データベース活動（1996－）

（2）データ収集・評価、推奨データの作成

• データの計算方法や実験方法を検討し、もっとも信用できるデータを選び、解析式でフィッティング、利用しやすいデータセットを作成する。 ・リチウムイオンと中性水素の電離・荷電交換断面積の評価 Murakami, Yan, Sato, Kimura, Janev, Kato (ADNDT, 94,161 (2008)) ・炭化水素の電子衝突電離断面積データの収集・評価 Janev, Wang, Murakami, Kato. NIFS-DATA-68 (2001) ・鉄イオンと陽子の衝突励起断面積の評価 (NIFS-DATA-95(2006), 99(2007)) ・鉄イオンの電子衝突励起速度係数の評価

0

5

10

15

20

25

30

35

40

0 100 200 300 400 500

Temperature (eV)

Co

llis

ion

ra

te c

oe

ffic

ien

t (1

0-1

0 c

m3s

-1)

Proton collision rate coefficients for

transition 3s23p 2P1/2 - 2P3/2 in Al-like

Fe XIV: solid line – formula (1), ○ –

data [12], ▲ – data [19], + – data [10],

- data [26], and - data [25] for

different methods of consideration of

small impact parameter region; thin

solid line – electron rate coefficient of

[32].