Activities of the A+M Data Center at NIFS

1. Activities of the A+M Data Center at NIFS Daiji Kato Atomic and Molecular Data Research Center NIFS

2. OUTLINE • EUV spectroscopy for Fe ions • Non-equilibrium ionization in fusion and solar plasmas • Atomic data research for PWI • Hydrogen recycling at refractory metal surfaces • Hydrogen retention in non-occluder metals (endothermic solution) • International collaboration research project • Neutral beam attenuation analysis (ADAS) • Spectroscopy of high-Z impurity ions • Dielectric recombination rate • Fe data compilation and evaluation • NIFS databases • Status, international collaboration, recent data input

3. Investigate the Space through the Sun on the Ground Construct Collisional Radiative Model for Fe L and M shell ions Produce and evaluate atomic data for Fe ions Measure spectra from LHD, analyze them by non - equilibrium ionization model and verify our model. Apply our model to solar spectra measured by the “Hinode” satellite to understand coronal heating mechanism.

4. Fe data for non-equilibrium ionization in LHD and Solar-atmosphere Hinode(Solar-B) satellite launched in September, 2006. X-ray and EUV telescopes would reveal heating mechanisms of active solar corona. Ref. http://solar-b.nao.ac.jp/ Large Helical Device (LHD) EUV spectroscopy would reveal impurity transport of heavy elements in fusion plasmas. LHD

5. (5) (1) Ip=361eV (4) (3) (7) (6) (2) 3P 3F 1P 1F 3S 3D 1S 5S 1D 3s23p3d (2,3) (6) (1) 3s3p3 (4,7) (5) 3s23p2 Density diagnostics by Fe XIII lines #66810-4.3s@LHD FeXIII 3p-3d transition (3s23p2-3s23p3d) （1） 196.525A: 1D2-1F3 (with FeXII) （2） 200.021A: 3P1-3D2 （3） 201.121A: 3P1-3D1 (with FeXII) （4） 202.044A: 3P0-3P1 （5） 203.793A+203.826A: 3P2-3D2,3D3 （6） 208.679A: 1S0-1P1 （7） 209.617A: 3P1-3P2 N. Yamamoto (Osaka Univ.)

6. Data compilation and evaluation for Fe ions by international collaboration • Electron impact excitation and ionization data were compiled and being input into the NIFS databases. • Proton impact excitation data were compiled. Recommended data set and an analytical fitting formula were presented.

7. protons electrons Analytic fit Proton collisions are important atT>200eVfortransition 3s23p 2P1/2 - 2P3/2 in Al-like Fe XIV NIFS-DATA-095, I. Skobelev, I. Murakami, T. KatoRecommended Data on Proton-Ion Collision Rate Coefficients for Fe X - Fe XV Ions, Jan. 2006 Ip=392eV ○ – data [Kastner & Bhatia 1979], ▲ – data [Landman 1975], + – data [Bely & Faucher 1970],  - data [Heil et al 1983],  and  - data [Burgess 2005] for different methods of consideration of small impact parameter region; thin solid line – electron rate coefficient of [Storey et al. 1996].

8. EUV spectroscopy of Fe ions by means of Low energy Electron-Beam-Ion-Trap CoBIT (Corona eBIT) Ee: 0.1-1 keV Ie: >10mA B~0.1T LN2 cooling High temperature Super-conducting coil ～10cm LaB6 e-gun N. Nakamura (UEC) & H.A. Sakaue (NIFS)

9. Excited state formation and Hα emission in low density plasmas above metal surface Tsurface < 0.1 eV H + H－ H + H* + e H＋+ H* + 2e e H2 e Hα photons per hydrogen molecule < 0.1 for Te=10-1000eV, low ne H＋ e H + H* H＋+ H* + e e H2＋ H* + e e Accomodation H* + e e e H＋ H* + hν H* + e H* + e H＋ e H + H* H－ N=3 excited-state formation at surfaces Hα photons per hydrogen atom ～0.44 e Hα photons per hydrogen atom < 0.1 for Te=10-1000eV, ne=1012-14cm-3 H* + e H＋

10. Dα (656.1 nm) emission from neutrals of a deuteron beam reflected at Mo surfaces T. Tanabe et al.; J. Nucl. Mater. 220-222 (1995) 841. Dα emission intensity is nearly proportional to reflection coefficient of Mo for E > 1 keV. About 2 % of reflected particles emit Dα photons. -> about 4 % of reflected particles in N=3 state.

11. Existence of excited states in neutral H atoms reflected at metal surfaces increase photon emission and charge exchange in edge plasmas. －Recycling diagnostics and collisional sheath. • Theories are being developed based on atomic and solid state physics.

12. Energy level shift and broadening of excited states of atomic hydrogen above metal surfaces Squared of wavefunction for resonance states of H(n=2). sp-hybridization above Al surface.

13. The semi-classical theory for single electron capture by an receding proton from metal slab Electronic transition is treated by quantum mechanics Ion motion is represented by classical trajectories De Broglie wavelength of ion << extent of electron wavefunction （= proton kinetic energy ≥ 1eV） Ion kinetic energy >> Electronic transition energy For electrostatic dielectric response of solids, Ion velocity ≤ 10-8 cm × plasma frequency （1016 s-1 for ne=1023 cm-3） （= proton kinetic energy ≤ 25 keV） 1D model: degrees of freedom of electron motion are restricted to the direction normal to the surface. Free electron gas in metal slab ＋　Dielectric response of the electron gas　（Static linear density response theory） Constant velocity classical trajectory normal to surface

14. Occupation probabilities of H levels by single-electron capture Occupation probabilities of excited levels steeply decline as proton velocity decreases. At lower energies of incidence, lower abundance of excited states, although higher reflection coefficients.

15. PWI experiment at NIFS • Theories should be verified by PWI experiments in laboratory devices. Material selection is important. • Metals of higher energy reflection, larger fraction of excited states. • Excited state abundance depends on profile of Fermi surfaces. Moving Surface PWI experiment facility Photon Emission measurement above PFC surfaces Y. Hirooka (NIFS)

16. Multiple trapping of hydrogen atoms by mono-vacancy in metals Besenbacher et al., J. Appl. Phys. 61 (1987) Binding energies of H atoms trapped at octahedral sites around a mono-vacancy in ferritic iron (bcc). Dotted lines are the binding energies deduced from experimentally observed hydrogen retention. Solid line stands for solution energy of interstitial H atom (tetrahedral-site). □: effective medium theory (EMT).

17. High H concentration increases vacancy concentration in metals 深井　有　他，日本金属学会誌　61(8) 663 (1997).

18. Enhancement of hydrogen retention in Mo observed in high pressure hydrogen exposure Ascribed to desorption from vacancy-H clusters? Some other defects, or grain boundaries? Suppose it is due to VH6 clusters, 深井　有　他，日本金属学会誌　61(8) 663 (1997).

19. First principle calculation of defect in metals • Present Calculations were performed by means of VASP code. • Generalized Gradient Approximation (PBE type) for an exchange-correlation energy functional of the Kohn-Sham effective potential. • Plane-wave expansion by Projector Augmented-Wave Method.

20. Induced State by hydrogen atom at octahedral vacancy site Calculated electron density distribution for W53VH Induced by the vacancy. Similar to the surface-state. Broaden by overlap with conduction band

21. Sketch for potential energies of H at surfaces of mono-vacancy in W Ea=0.04 eV / H Ep=0.4 eV / H 1/2E(H2) Ech= 1 eV / H for VH1,2 0.5-0.7 eV / H for VH3-5 mono-vacancy bulk

22. Formation energy, thermal equilibrium concentration, and solution energy of VHn clusters in W

23. Neutral beam attenuation in LHD Doppler-shift measurement of Hαemission from high energy neutral beam Study neutral beam attenuation in core plasma and plasma heating, investigate impurity effects A downstream B upstream Spectral profiles were carefully examined by means of ADAS code, taking geometrical effects of neutral beam and magnetic configuration into account. Doppler-shift of Hlines from neutral beams. Measured spectra agree with calculations (experiment-blue, calculation-red). K. Ikeda, M. Osakabe (NIFS), A. Whiteford (UK)

24. Spectroscopic study on high-Z impurity ions for ITER New Xe17+ Line identification based on 4p64d - 4p54d2 Xe ion spectra from LHD (yellow), CXS by Tanuma(green), Grasp code(red), Cowan code (blue) T. Kato (NIFS), G. O’Sullivan (Ireland)

25. Ab-initio calculation of dielectric recombination rate coefficients including large-scale configuration set DR RR (eV) Dielectric recombination rate for O IV. O3+(2s22p) + e -> O2+**(2s2p2nl + 2p3nl) -> O2+*(2s22pnl + 2s2p3 + 2p4 + 2s2p23l) + hν. Dielectric recombination rate for Xe XI. Xe10+ (4d8) + e -> Xe9+. I. Murakami (NIFS), U.I. Safronova, Yu. Ralchenko (USA) T. Kato (NIFS), M.-Y. Song (Korea)

26. Numerical and Graphical Database (https://dbshino.nifs.ac.jp)

27. Bibliographic Database (https://dbshino.nifs.ac.jp) FUSION, AM and PLASMA will no longer be linked with the existing NIFS A&M-databases after July 31st, 2007. The main reason for this is that there has been a strong request for web-access INSPEC (full-spec version covering 1969-2007) at NIFS and this request has recently been granted. Therefore, the INSPEC database can only be reached by contracted parties.

28. Recent Data Input Systematic cross section measurements for ion-molecule reactions in hydrogen systems and for charge transfer of multiply charged ions in low energy (< 1 keV) collisions with atoms and molecules have been performed by K. Okuno (Prof., Tokyo Metro. Univ., Japan) since 1980 until 2004 using the octo-pole ion beam guide. All of the cross section data were input into CMOL and CHART of the NIFS atomic and molecular numerical database. NIFS-DATA-100, K. OkunoLow Energy Cross Section Data for Ion-molecule Reactions in Hydrogen Systems and for Carge Transfer of Multiply Charged Ions with Atoms and Molecules, Apr. 2007

29. Scaling law for electron capture cross sections of highly charged ions from noble gas atoms (super-conducting electron beam ion source, NICE) H.A. Sakaue (NIFS) 5q30 A: I B: He,Ne, Ar, Kr, Xe Iq++ B collision B= q : initial ion charge IP: ionization energy of target atom Typical coincidence spectrum for the charge state distributions between the product ions and the recoil ions in I20++Xe collisions. Total electron transfer cross sections scaled by q/IP2.The solid line represents the our scaling law. • The electron transfer processes of up to eight electrons (j=8) were clearly observed. • The absolute total electron transfer cross section , partial cross section and , and the branching ratios of decay processes were experimentally determined. • We proposed a simple scaling law for the electron transfer cross sections systematically. q : initial ion charge IP: ionization energy of target atom

30. Other database developed by international collaboration ALADDIN (A Labelled Atomic Data Interface) Evaluated cross section and rate coefficient for excitation and ionization of atoms. The data format and retrieval system were originally created by IAEA, and the databases are developed at NIFS. http://dpc.nifs.ac.jp/aladdin/ AM database for dielectronic satellite and electron impact cross section developed by Japan-Korea collaboration http://dprose.nifs.ac.jp/DB/ Numerical database on sputtering yield, reflection coefficients and mean range developed by collaboration with Dr. Eckstein (MPI, Germany) http://dpc.nifs.ac.jp/DB/Eckstein/ Numerical Data Tables of Rate Coefficients for Electron Dissociative Attachment to Molecular Hydrogen (J. Horacek, Czech Rep.) http://dpc.nifs.ac.jp/DB/DA/

31. Development approved by the IAEA Data Center Network Currently active: NIST, IAEA, ORNL, Paris ObservatoryNFRC(Korea) will join Presently finalizing the XML Schema Other related projects are under discussion New search engine system will communicate with each database through a gate with AMDML of unified XML schema and each database system is not needed to change its database system. “A new gate” system is just required. NIFS will be able to contribute to checking the XML schema and joining the new network. Related to recent movement on new atomic and molecular database network with Atomic and Molecular Data Markup Language (AMDML). Current Atomic Data Search Engine (GENIE) by IAEA is just merging outputs from each database and unified format is required. To develop an XML schema allowing for a complete description of atomic, molecular, and particle-surface (solid) interactions and properties, and other tools (Web services) for data exchange. FP3-3 Standardization of atomic and molecular data for fusion researchYu. Ralchenko (Univ. of Maryland College Park, USA), I. Murakami, D. Kato (NIFS)2006 Nov. 29- Dec. 9

32. Other database developed by domestic collaboration Numerical and graphical databases for Differential Cross Sections of Ionization for Atomic Hydrogen by Proton Impact (P. Lukas, Japan) http://crdb.nifs.ac.jp/dcsdb/ References:1) L. Pichl, S. Zou, M, Kimura, I. Murakami, and T. Kato, Total, partial and differential ionization cross sections in proton-hydrogen atom collisions in the energy regeon of 0.1 keV/u - 10keV/u, Journal of Physical and Chemical Reference Data, Vol.33(2004) 1031-1058.2) S. Zou, L. Pichl, M. Kimura and T. Kato, Total and differential cross section calculations for proton-impact ionization of hydrogen at low energies, Physical Review A, Vol.66 (2002) 042707:1-13.

33. Other database developed by domestic collaboration

34. Other database developed by domestic collaboration

35. Scope, Prospects • For Fusion (PWI, material erosion, impurity and radiation transport, ITER) e.g. W, C, Be, H, He • For Interdisciplinary (non-equilibrium ionization processes in space plasmas, atomic data for highly charged ions) • For Industry, ecology (users need standard data, a database platform linking with other databases of gaseous electronics, atmospheric science)