Atomic and Molecular Databases and Data Evaluation Activities at NIFS

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1 Joint IAEA-NFRI Technical Meeting on Data Evaluation for Atomic, Molecular and Plasma Material Interaction Processes in Fusion Daejon, 4-7 Sep., 2012 Atomic and Molecular Databases and 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 , Japan

2 Outline 1. History of database activities at IPPJ and NIFS 2. NIFS database 3. Database and data evaluation 4. Future evaluation study 5. Summary

3 1. Development of Atomic and Molecular Numerical Databases in IPPJ and NIFS Retrievable databases in computer Reports IPPJ-AM (64 reports) Organization 1981 AMDIS 1985 CHART SPUTY BACKS Research Info. Center, Institute of Plasma Physics, Nagoya Univ. Working groups Nagoya Univ. IPP Atomic Processes WG IPPJ-DT-48 ( 75), 50( 76) 1990s ALADDIN International A&M database activities 1997 WWW 1998 AMDIS Rec present NIFS-DATA (114 reports) Data & Planning Center, NIFS Working groups, Domestic collaborations 2001 AMOL CMOL 2001 AMDIS to GENIE [satellite databases] NIFS Coordination Research Center 2001 GENIE present Search engine IAEA Advisory Group Meeting of A&M Data for Fusion; Data Center Network Data Compilation for nearly 40 Years (Data Bank) present NIFS Fusion Systems Research Division

4 2. NIFS AM Numerical Database Main entrance Satellite databases Click to access each database Information on each database

5 AM and PWI Numerical Database ( DB Name Contents Period Records (Aug. 7, 2012) AMDIS EXC ION DIO Electron impact excitation of atoms Electron impact ionization of atoms Electron impact dissociation of simple molecules REC Electron recombination of atoms CHART Charge exchange of ion-atom collision AMDIS MOL (AMOL) CHART MOL (CMOL) Electron collision with molecules Heavy particle collision with molecules 465,386 (408,164 (Aug. 2009)) 7,054 (5,305) ,769 SPUTY Sputtering yield of solid ,241 BACKS Reflection coefficient of solid surface ORNL (AM Bibliographic database) Bibliography on atomic collisions collected at ORNL, USA ,097

6 Data in the database Data in the database are basically taken from publications. References can be traced. Data are classified as theoretical (T), experimental (E) or evaluated (V) data for AMDIS, CHART, AMOL, and CMOL. Lotz s empirical formula

7 Example of database: AMDIS EXC 1. Specify element and ion stage 5. Click to start searching data 2. Specify other parameters if you have in mind 3. Select cross section or rate coefficients 4. You may sort results by initial states or final states

8 2. Specify the transition 1. Select the process to see the data 3. Select the output data style

9 Select data tables of graph

10 3. Database and Data Evaluation Database can be used as a tool for data evaluation: 1) data storage, 2) easy to compare data after making graphs, 3) easy to include new data for updating evaluated data, and 4) evaluated data also can be stored.

11 Data Filtering for data update by working group Primary filtering by the working group for data 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. FY : hydrogen isotopes FY2012- : light elements Reports: -NIFS-DATA-70 (2002) for data published before NIFS-DATA-98 (2006) for H 2, hydrocarbon, and other molecules -preparing one report for high Z elements.

12 Data evaluation by collaboration Domestic/international collaborations work on data evaluation for AM / PWI data have been carried out. Evaluation are mainly done for electron-impact excitation cross sections and rate coefficients, and charge transfer cross sections for some selected ions. For PWI, empirical formulae are obtained for sputtering yields. Results are published as IPPJ-AM reports ( )( and NIFS-DATA reports (1990-) ( as well as in journals.

13 Data evaluation in IPPJ-AM series ( ) IPPJ-AM-8 (1978) T. Fujimoto, Semi-Empirical Cross Sections and Rate Coefficients for Excitation and Ionization by Electron Collision and Photoionization of Helium. He I IPPJ-AM-17 (1981) Y. Itikawa and T. Kato, Empirical Formulas for Ionization Cross Section of Atomic Ions for Electron Collisions Critical Review of Experimental Data. Z<20, q<6 IPPJ-AM-19 (1981) M. Hayashi, Recommended Values of Transport Cross Sections for Elastic Collision and Total Collision Cross Section for Electrons in Atomic and Molecular Gases. He, Ne, Kr, Xe, H 2, N 2, O 2, CO and CO 2 IPPJ-AM-27 (1983) Y. Itikawa et al., Recommended Data on Excitation of Carbon and Oxygen Ions by Electron Collision. C II VI, O II VIII IPPJ-AM-58 (1988) T. Kato and S. Nakazaki, Recommended Data for Excitation Rate Coefficients of Helium Atoms and Helium-like Ions by Electron Impact. He-like ions. Z=2 42.

14 Example 1 Y. Itikawa et al., ADNDT 33, 149 (1985); (IPPJ-AM-27, 1983) Electron-impact cross sections and rate coefficients for excitations of carbon and oxygen ions ; C II VI, O II VIII Best data are fitted with analytic formulas. Type 1) B C D Type 2) if if ( X ) A E ln X 2 3 X X X A FX 2FX 3FX ( X ) Be Ce De Ee 2 X 4FX Evaluation points: (1) The accuracy of the wave functions employed in the calculation of the target (ion) states. (2) The validity of the approximations imposed on the collision dynamics (the degree of the channel couplings, the method of representation of the electron exchange, etc.) (3) Whether and how the resonance effects are considered.

15 AM Data evaluation in NIFS-DATA 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 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 NIFS-DATA-054: T. Kato and E. Asano, Comparison of Recombination Rate Coefficients Given by Empirical Formulas for Ions from Hydrogen through Nickel, 1999 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 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 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 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 NIFS-DATA-095: I. Skobelev, I. Murakami, T. Kato, Recommended Data on Proton-Ion Collision Rate Coefficients for Fe X - Fe XV Ions, 2006 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 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 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

16 Example 2 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. Excitation J unresolved levels are treated for excitation. Recommended data are fitted to analytic formula in which cross section behavior at high energy is considered. Same analytic formulae are used as in Itikawa et al. (1983).

17 Suno & Kato NIFS-DATA-91 (2006) Ionization Two peaks because of excitationautoionization

18 Suno & Kato, NIFS-DATA-91 (2006) Charge exchange

19 Change of evaluated data Case of C V 1s 2 1 S 1s2s 1 S excitation Itikawa et al. IPPJ-AM-27 (1983) Kato & Nakazaki IPPJ-AM-58 (1985) Suno & Kato NIFS-DATA-92 (2006) if B C D ( X ) A 3 X X X 2 E ln A B C D E 2.830x x x x x x x x x x x x X

20 Example 3 Recommended data sets are selected for electron-impact excitation effective collision strengths for Fe I Fe XXVI Murakami et al. Theoretical calculations by various R-matrix methods. Ion Method Number of levels included Principal quantum number levels of Log Te (K) Data file Reference Fe I BPRM Pradhan s Home Page Pelan & Berrington (1997) Fe II BPRM 16 (262) 3, CDS Ramsbottom et al. (2007) Fe III BPRM 219 3, CDS Zhang (1996) Fe IV NRRM 140 3, CDS Zhang & Pradhan (1997) Fe V RMPS 182 (359) 3, ORNL Ballance & Griffin (2007) Fe V I DARC 96 (1728) 3, ORNL Ballance & Griffin (2008) Fe V II ICFTR ORNL Witthoeft & Badnell (2008) Fe V III ICFTR 77 3, CDS Berrington et al. (2000)

21 Examples of selected effective collision strengths for Fe ions Effective collision strengths of the Fe VI 3d 3 4 F 3/2 3d 3 4 F 5/2 (open symbols) and the 3d 3 4 F 3/2 3d 3 4 F 7/2 (filled symbols) transitions obtained by Chen and Pradhan (1999) (diamonds) and Ballance and Griffin (2008) (circles) as a function of electron temperature. Effective collision strengths of the Fe VII 3d 2 3 F 2 3d 2 3 F 3 (open symbols) and the 3d 2 3 F 2 3d 2 3 F 4 (filled symbols) transitions obtained by Berrington et al. (2000) (circles) and Witthoeft and Badnell (2008) (diamonds) as a function of electron temperature.

22 PWI empirical formulae in NIFS-DATA Empirical formulae were obtained based on calculations. NIFS-DATA-023: Y. Yamamura and H. Tawara, Energy Dependence of Ion- Induced Sputtering Yields from Monoatomic Solids at Normal Incidence, 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, NIFS-DATA-062: R. K. Janev, Yu.V. Ralchenko, T. Kenmotsu, Unified Analytic Formula for Physical Sputtering Yield at Normal Ion Incidence, 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, 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, NIFS-DATA-097: T. Ono, K. Shibata, T. Kenmotsu, T. Muramoto, Z. Li c T. Kawamura, Extended Incident-Angle Dependence Formula of Sputter Yield, NIFS-DATA-114: T. Ono, M. Ono, K. Shibata, T. Kenmotsu, Z. Li, T. Kawamura, Calculation of Sputtering Yield with Obliquely Incident Light-Ions (H +, D +,, T +,, He +,) and its Representation by an Extended Semi-empirical Formula, 2012.

23 Example 4 R. K. Janev, Yu.V. Ralchenko, T. Kenmotsu, Unified Analytic Formula for Physical Sputtering Yield at Normal Ion Incidence, NIFS-DATA-062 (2001) TF n th TF th E E s E E Q E E E Y / ) ( ),, ( 1 1 1, / ), ( ) /, ( ) ( ) /,, ( ) ( ~ b a E E QG Y QG E E E Y Y TF th TF th 2 ln 1 1 ) ( ~ B A Y

24 Example 5 Ono et al., NIFS-DATA-114 (2012). Calculation of sputtering yield with obliquely incident light-ions (H +, D +, T +, He + ) and its representation by an extended semi-empirical formula. Monte Carlo code ACAT is used. Targets are mono-atomic materials (Be, B, C, Al, Si, Ti, Cr, Fe, Co, Ni, Cu, Zr, Mo, W, Re) f Y( E, ) / Y( E,0) T exp[ ( X 1)] T f X a b (1 1 1 A c {log( E E 1 1/ cos exp{ a ( E E exp{ b Asin ) / cos 2 2 ( E E A )} f 1/ c ) 2 ) b a 3 3 } a } b c 3 4 4

25 4. Future evaluation study NIFS database can be used as a primary storage for data comparison. Data evaluation is important and needed, but not easy to do because of lack of man-power in NIFS for 1) publication search, 2) critical assessment of data, and 3) fitting selected data to analytic formulae (if necessary to do). Collaboration is important for further study. We need to establish an international collaboration system on data evaluation.

26 5. Summary NIFS database compiles data of atomic and molecular collision processes and PWI data, and can be used for data evaluation. We have evaluated AM data for some collision processes which are important for fusion plasma research and spectroscopic diagnostics, such as electron impact collision cross sections for collisional-radiative modeling and charge exchange cross sections for charge exchange recombination spectroscopy. International collaboration is important for further data compilation and evaluation study.