Atomic and Molecular Data Activities at NIFS in 2007 – 2009

Izumi MurakamiCoordination Research Center,

National Institute for Fusion Science,Oroshi-cho 322-6, Toki, Gifu 509-5292, Japan

20th DCN meeting, IAEA, Sep. 6, 2009

Outline

1. Current organization of our group 2. NIFS database3. Satellite databases4. Research activities related to AM data5. Research activities related to PWI6. NIFS domestic collaborations in FY20097. NIFS-DATA publications

1. Current organization of our group

Atomic and Molecular and PWI Data Research Section, Coordination Research Center, NIFS (2007- )

• Yoshihiko HIROOKA, professor (PWI, exp.)• Izumi MURAKAMI, assoc. prof. (AM, theor.)• Daiji KATO, assist. prof. (AM, PWI, theor.)• Hiroyuki A. SAKAUE, assist. prof. (AM, exp.)• Masatoshi KATO, assistant (Database)

• Takako KATO, professor emeritus

2. NIFS database https://dbshino.nifs.ac.jp/

Recent changes• No registration

required (2007 -)• No INSPEC

database (2009 - )• User interface of

AMIDS EXC and REC is changed to treat large number of data (demo)

DB Name Contents Period Records （Aug. 28, 2009）

AMDIS

EXC Electron impact excitation of atoms

1961-2008 408,164

ION Electron impact ionization of atoms

DIOElectron impact dissociation of simple molecules

REC Electron recombination of atoms

CHART Charge exchange of ion-atom collision 1957-2007 5,305

AMDIS MOL (AMOL)

Electron collision with molecules

1956-2008 3,765CHART 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)

ORNLBibliography on atomic collisions collected at ORNL, USA

1959-2008 77,714

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

Evolution of number of data recodes in the databaseNumber of Data in the Database

0

50000

100000

150000

200000

250000

300000

350000

400000

450000

500000

1992 1993 1994 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009

AMDIS CHART MOL SPUTY BACKS ORNL

Number of Data as of June 9, 2009 AMDIS 408,119 CHART 5,303 MOL 3,736 SPUTY 1,241 BACKS 396 ORNL 76,809

WWW (1997)

AMDIS Recombination (1998)

Data Update Working Group (2000-)

MOL (2001)

Rate coefficients in AMDIS (2003)

User interface revise of AMDIS EXC (2006)

User interface revise of AMDIS REC (2007-8)

IAEA GENIE (2001)

NO registration (2007)

Access counts to the database (query counts)NIFS database

0

1000

2000

3000

4000

5000

6000

7000

8000

9000

FY1998 FY1999 FY2000 FY2001 FY2002 FY2003 FY2004 FY2005 FY2006 FY2007 FY2008 2009.4－7

counts

AMDIS CHART SPUTY BACKS MOL

AMDIS RECombination (1999)

Data update working group (2000 -)

MOL (2001)GENIE (2001)

Rate coefficients(2003)

User interface reviseAMDIS EXC (2006)

User interface reviseAMDIS REC (2007-8)

No registration(2007)

Access count to AMDIS (ION/EXC/REC)

FY2000 FY2001 FY2002 FY2003 FY2004 FY2005 FY2006FY2007 FY2008

GENIE/AMDIS

AMDIS

0

1000

2000

3000

4000

5000

6000

Search count for AMDIS

GENIE/AMDIS AMDIS

20~25% of queries are via GENIE

Data update working group

• “Report on Cross Section Data Compilation of Atomic Data for Electron and Atomic Collisions with High Z elements; Fe, Ni, Mo, W, Ne, Ar, Kr, and Xe”, M. Kitajima et al., preparing for NIFS- DATA (2009)

• Excitation, ionization, and charge transfer processes are considered.

• Literatures were searched for 2001-2008.

Reference table for electron-impact cross section data of Neq+. E stands for experimental data, T for theoretical data

and V for recommended data.Ionic species Processes ReferencesNe9+ ionization T [1]Ne8+ excitation T [2], T [3]

ionization T [4], T [5]Ne7+ ionization T [6], T [7]Ne6+ ionization T [8]Ne5+ excitation T [9]Ne2+ excitation T [10]

double ionization V [11]Ne+ excitation T [12]

double ionization T [13], V [11]Ne total E [14], E [15]

excitation T [16], T [17] , ET [18]ionization T [19], T [20], E [21]double ionization E [21]triple ionization E [21]

AMDIS-IONIZATION 2009/09/04 11:30

Electron Energy (eV)

Bleakney, W. (1930)E

Adamczyk, B. et al. (1966)E

Schram, B.L. et al. (1966)E

Gaudin, A. et al. (1967)E

Van der Wiel, M.J. et al. (1969)E

Peach, G. (1971)T

McGuire, E.J. (1971)T

Omidvar, K. et al. (1972)T

Shchemelinin, S.G. et al. (1976)E

Hahn, Y. (1977)T

Stephan, K. et al. (1980)E

Nagy, P. et al. (1980)E

Younger, S.M. (1982)T

Younger, S.M. (1982)T

Younger, S.M. (1982)T

McCarthy, I.E. et al. (1983)T

Wetzel, R.C. et al. (1987)E

Krishnakumar, E et al. (1988)E

Krishnakumar, E. et al. (1988)E

Almeida, D.P. et al. (1995)E

Moores, D.L. (2001)T

Rejoub, R. et al. (2002)E

Bartlett, P.L. et al. (2002)T NEW

12

Initial state Final state Collision Energy (eV)

Exp/Th Method Ref.Projectile Target

Ne10+ H Ne9+*+H+ 20 –

2×106 T CTMC [1]

Ne10+ He Ne9+*(n = 3-6)+He+Ne8+*(nl, n’l’)+He2+

50×103

–

150×103

E and T RIMSCC-SCIP

[2]

Ne9+ He Ne8++He+Ne7++He2+

63×103 E TG [3]

Ne8+Ne7+

He Ne7+(nl)Ne6+(nl)

72×10363×103

E COLTRIMS [4]

Ne4+ He Ne3+(3s 4P, 2P)+He+ 8×103 E COLTRIMS [5]Ne2+ Ne+ Ne++Ne2+ 1.8×103

－

10.8×103

E CB [6]

Ne*(3s 3P2,0

)Ar Ne+Ar++e- 0.01－1.0 T AP-SCIP [7]

Ne9+ H2H2

OCO2

Ne8++H2+/H2

O+/CO2+Ne7++H22+/H2

O2+/CO22+63×103 E TG [3]

Ne3+Ne4+

N2O2

Ne2++N2+/O2+Ne3++N2+/O2+

75－600 E TEGS [8]

Neq+

(q = 2

－6)

CH4C2

H2C2

H4C2

H6C3

H4C3

H6(CH2

)3C3

H8

Ne(q-n)++Mn+(1 ≤n ≤q)

2×q×103 E TG [9]

Reference table of charge-transfer cross sections in collisions with Ne

CHART 2009/09/04 11:43

Das,M(1996)T

Das,M(1996)T

Perez, J(2001)T

Perez, J(2001)T

Ne10+ + H(1s) Ne9+ (n=5) + H+Ne10+ + H(1s) Ne9+ (n=6) + H+

NEW

Evaluation of effective collision strengths of electron- impact excitation for Fe ions

• Effective collision strengths of the Fe XXII 2s22p 2P1/2 – 2s22p 2P3/2 (open symbols) and the 2s22p 2P1/2 – 2s2p24P1/2 (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.

3. Satellite databases

• Small databases are linked at the database top page

NEW

1818

Recommended data set of electron collision cross sections of atoms and molecules (compiled by The Institute of Electrical Engineers of Japan) (http://dpsalvia.nifs.ac.jp/DB/IEEJ/)

Preparing a new database of evaluated photoabsorption cross sections

• Data evaluation was done by Prof. N. Sakamoto (Nara Women’s Univ., passed away in 2008)

• Oscillator strengths spectra for 9 atoms and 23 molecules.

Tsuchida (Kyoto U.) et al.

Preparing a new web page for an online calculation of a collisional-radiative model for He –

like ions

• Line intensity ratio with a given electron temperature and density will be calculated using a collisional-radiative model for He-like ions (Z=6~26).

• Model is based on T. Fujimoto and T. Kato, ApJ, 246 (1981) 994, and Phys. Rev. A 30 (1984) 379.

4. Research activities related to AM data

• 4-1 Coordination research of astrophysics and fusion science

EUV spectra of Fe ions and modeling• 4-2. VUV spectra measurement in LHD plasmas

with W pellet injected• 4-3. Ab initio calculation of dielectronic

recombination rate for Mg-like ions• 4-4. Neutral beam attenuation measurement in

LHD

LHDNon-equilibrium

Plasma

Directcompare

compar

ecompare

Feq+EBIT

The diagnostics for the Solar corona through EUV spectroscopy would reveal the heating mechanism and

dynamics of the active solar corona.

Fusion machine (Large Helical Device)

Impurity Feq+Fe pellet injection

4-1. Coordination Research of Astrophysics and Fusion Science

“HINODE” (Solar-B)

Bt = 2.75 TV = 30 m3

SOXMOS

TESPEL(pellet)Injector

3.6 m

LHD（Large Helical Device）

• Helical-type Stellarator• High temperature plasma (several keV) can

be confined

波長域: 1~35 nm波長分解能: 0.01 nm波長校正精度: ± 0.01 nm以内

Large Helical Device

Three Negative-ion based neutral beam injectors

Positive-ion based neutral beam injector

• Machine Size : Height 9.1m, Diameter 13.5m• Plasma size : R=3.5~4.0m r=0.6~1m(ellipse) Volume=30m3 Bax

Cross sectional view of compact EBIT and EUV spectrometer

Compact Electron Beam Ion Trap “CoBIT”- Parameters of the CoBIT

Electron energy 100eV ~ 2 or 3 keVElectron current 10~20 mAMaximum magnetic field 0.2 T high critical

temperature(LN2) superconducting wire

N. Nakamura (UEC) and H. A. Sakaue (NIFS) et al.

EUV spectrum of Compact EBIT

The strong emission line of Fe XV (284.16 Å) were observed at 500 eV. As electron energy decreases from 500 to 300 eV, the dominant emission lines transfer from Fe XV to Fe IX (Fe14+ ~ Fe8+) successively. The emission lines of highly charged iron ion were almost not confirmed at 200 eV.

In spectrum of each electron energy, only emission lines from two or three kinds of charge states of iron HCI are observed. We could measure the EUV spectra with a narrow charge state distribution of HCIs at each electron energy in this way.

This CoBIT will become the powerful and versatile tool for studying HCIs of moderate charge states.

H. A. Sakaue et al. J. Phys. Conf. Ser. 163 (2009) 012020

Synthesized spectra of Fe ions using a collisional-radiative model

N.Yamamoto (Osaka U.)

4-3. Ab initio calculation of dielectronic recombination rate for Mg-like ions

Total and state-selective recombination rate coefficients are calculated. 2p63lnl, 2p64lnl, 2p53l3l’nl states are considered. Cowan’s code is used.

(Murakami et al. J. Phys. Conf.Ser. 163 (2009) 012061)

5. Research activities related to PWI

• 5-1. First-principle calculations for vacancy formation and hydrogen trapping energies in bcc tungsten crystals

• 5-2. Reflection and photon emission of hydrogen atoms in PWI

5‐1. 

First‐principle 

calculations 

for 

vacancy 

formation 

and  hydrogen trapping energies in bcc tungsten crystals 

Insights 

into 

mechanisms 

of 

defect 

formation 

and 

hydrogen 

retention 

by 

implantation 

of 

high‐fluence

and 

low‐

energy hydrogen isotopes.

EF (eV) ΩF (Å3) B (GPa) EB (eV)

Perfect ―15.916.0[8]15.8[16]

304305[8]323[16]

―

V1

3.683.5–4.1[7]3.56[8]3.6[9]3.95[12]

10.512.4[9] 309 ―

V2 (1NN)

7.31 7.06[9]6.71[11]7.32[12]

21.425.4[9] 298

+0.05+0.14[9]+0.7[10]+0.41[11]+0.58[12]+0.45[17]

V2 (2NN)

7.636.42[9]6.93[11]7.36[12]

20.123.6[9] 294

-0.27+0.78[9]+0.19[11]+0.54[12]+0.29[17]

V2 (3NN)7.48 7.32[9]

20.824.8[9] 301

-0.12-0.12[9]

V2 H(1NN) 6.58 ― 304 +1.80

V2 H(2NN) 6.55 ― 298 +2.15

TABLE: Formation energy (EF

), equilibrium atomic 

volume, 

defect 

formation 

volume 

(ΩF

), 

bulk 

modulus (B), and binding energy (EB

).Perfect: 

perfect 

crystal. 

V1

: 

mono‐vacancy. 

V2

(1NN): 

first 

nearrest‐neighbor 

di‐vacancy, 

V2

(2NN): 

second, 

V2

(3NN): 

third. 

V2

H: 

di‐vacancy 

trapping 

single 

hydrogen 

atom. 

VASP

code 

was 

used for present calculations.

[7]: 

recommended 

values 

in 

Landolt‐Börnstein, 

[8,11]: 

DFT‐GGA 

with 

package 

of 

linear 

combination of atomic type orbitals (PLATO), [9]: 

Johnson’s 

model 

potential, 

[10]: 

experimental 

data 

of 

FIM, 

[12]: 

modified 

embedded 

atom 

model 

calculation, 

[16]: 

recommended 

values 

in 

Kittle’s text, and [17]: tight‐binding calculation.D. Kato et al.,

14th

ICFRM (Sapporo, Japan, 2009/9/7‐11) P1‐156

5‐2. Reflection and photon emission of hydrogen atoms in PWISemi‐classical 

calculations 

for 

excited 

neutrals 

in 

a 

deuteron 

beam 

reflected 

at 

Mo 

surfaces. 

Elementary 

data 

for 

spectroscopic 

diagnostics 

of 

hydrogen 

reflection.   (D. Kato)

X

Z

Y

v

W//

W⊥

Doppler 

peak 

of 

Balmer‐α

from 

D 

atoms 

reflected 

at 

60 degree

to surface normal.

T. Tanabe et al.; J. Nucl. 

Mater. 220‐222 (1995) 

841.

Linear polarization of Balmer‐α

from D atoms  translating along 

surface normal.

Exp.

D. Kato et al., J. Nucl. Mater. 390‐391 (2009) 498.

D. Kato et al., 12th

PET 

(Rostov, Russia, 

2009/9/2‐4) P2‐02

6. NIFS Domestic collaborations in FY2009• “Atomic and Molecular Database of Hydrogen-isotopes and Hydro-Carbons” M.

Kitajima (Tokyo Tech. U) et al.• “The Study on Electron Impact Excitation Process for the Plasma relevant Molecules-

including vibrationally excited Species” M. Hoshino (Sophia U.) et al.• “Kinetic and potential energy of excited atoms and molecules on wall surfaces

bombarded with light ions” K. Motohashi (Toyo U.) et al.• “The Study on fragmentation process induced by highly charged ions and MeV energy

ions for the Plasma relevant Molecules including deuterium” K. Ishii (Nara Women’s U.) et al.

• “Spectroscopy of highly charged tungsten ions using electron beam ion traps” N. Nakamura (UEC) et al.

• “Multi-electron capture processes in highly charged ion – alkali-earth metal atom collisions” Y. Sakai (Toho U.) et al.

• “Resonant Excitation/Ionization Processes in electron-ion collisions” T. Hirayama (Rikkyo U.) et al.

• “Absolute cross sections for electron capture processes of multiply charged ions” K. Soejima (Niigata U.) et al.

• “Charge Transfer Cross Sections of Slow Helium Ions in Collisions with Water Molecules” T. Kusakabe (Kinki U.) et al.

• “Study of methods of scientific and industrial application of atomic and molecular data” A. Sasaki (JAEA) et al.

7. NIFS-DATA publications (2007 – 2009)

• NIFS-DATA-106 Y. Wu, Y.Y.Qi, J. Yan, J.G. Wang, Y. Li, R.J. Buenker and D. Kato “Low Energy Electron Capture in Collisions of C3+ with He”

• NIFS-DATA-105 H. Kato, M. Hoshino, H. Kawahara, C. Makochekanwa, S.J. Buckman, M.J. Brunger, H. Cho, M. Kimura, D. Kato, H.A. Sakaue, I. Murakami, T. Kato and H. Tanaka “Cross Sections for Electron-induced Resonant Vibrational Excitations in Polyatomic Molecules”

• 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”

• NIFS-DATA-103 T. Ono, T. Kenmotsu, T. Muramoto, T. Kawamura “Calculation of Deuterium Retention in, Re-emission and Reflection from a Tungsten Material under D+ Ions Irradiation with ACAT=DIFFUSE”

• NIFS-DATA-102 I.Yu. Tolstikhina, P.R. Goncharov, T. Ozaki, S. Sudo, N. Tamura, V.Yu. Sergeev “Electric Charge State Changing Collisions of Hydrogen and Helium with Low-Z Impurity Particles Part I. Charge Exchange Processes”

• NIFS-DATA-101 M. Hoshino, H. Kato, C. Makochekanwa,, S.J. Buckma2, M. J. Brunge, H. Cho, M. Kimura, D. Kato, I. Murakami, T. Kato, and H. Tanaka “Elastic Differential Cross Sections for Electron Collisions with Polyatomic Molecules “

• NIFS-DATA-100 K. Okuno “Low Energy Cross Section Data for Ion-molecule Reactions in Hydrogen Systems and for Carge Transfer of Multiply Charged Ions with Atoms and Molecules”

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

http://www.nifs.ac.jp/report/nifs-data-105.htmlhttp://www.nifs.ac.jp/report/nifs-data-104.htmlhttp://www.nifs.ac.jp/report/nifs-data103.htmlhttp://www.nifs.ac.jp/report/nifs-data102.htmlhttp://www.nifs.ac.jp/report/nifs-data101.htmlhttp://www.nifs.ac.jp/report/nifs-data100.htmlhttp://www.nifs.ac.jp/report/nifs-data099.html

Atomic and Molecular Data Activities at NIFS in 2007 – 2009Outline1. Current organization of our group2. NIFS database�https://dbshino.nifs.ac.jp/スライド番号 5Evolution of number of data recodes in the databaseAccess counts to the database (query counts)Access count to AMDIS (ION/EXC/REC)Data update working groupReference table for electron-impact cross section data of Neq+. E stands for experimental data, T for theoretical data and V for recommended data.スライド番号 11スライド番号 12スライド番号 13Evaluation of effective collision strengths of electron-impact excitation for Fe ionsRecommended data are selected for electron-impact excitation スライド番号 163. Satellite databasesスライド番号 18Preparing a new database of �evaluated photoabsorption cross sectionsPreparing a new web page for an online calculation of a collisional-radiative model for He –like ions4. Research activities related to AM data4-1. Coordination Research of Astrophysics and Fusion ScienceLHD（Large Helical Device）Large Helical DeviceLHD and Quiet region/EIS@HINODEObserved FeXIII Line Intensity Ratiosスライド番号 27スライド番号 28スライド番号 29Density diagnostics by using Fe XXII lines and Fe XXI lines4-2. VUV spectra measurement in LHD plasmas with W pellet injected: Tentative Assignments for TungstenTwo Types of Discharges with Tungsten PelletComparison with ASDEX-Upgrade Tokamak Case4-3. Ab initio calculation of dielectronic recombination rate for Mg-like ionsスライド番号 355. Research activities related to PWIスライド番号 37スライド番号 386. NIFS Domestic collaborations in FY20097. NIFS-DATA publications (2007 – 2009)