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].
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