Code Capabilities at IAEA A+M Unit

1. Code Capabilities at IAEA A+M Unit B. J. Braams, H.-K. Chung, K. Sheikh Nuclear Data Section Division of Physical and Chemical Sciences September 2010

2. International Atomic Energy Agency (IAEA)http://www.iaea.org/ • Founded in 1957 in Vienna, Austria • 151 Member States (As of December 2009) • 6 Departments & 2200 Staff • assists its Member States, in the context of social and economic goals, in planning for and using nuclear science and technology for various peaceful purposes, including the generation of electricity, and • facilitates the transfer of such technology and knowledge in a sustainable manner to developing Member States;

3. A+M Data Unit • 5 November 1976 at Culham Laboratory, UK • first meeting of the Joint IFRC/INDC Subcommittee on A+M data for fusion • IAEA A+M Unit formed Jan-Feb 1977 • Establish and maintain internationally recommended numerical databases on A+M collision and radiative processes, A+M structure characteristics, particle-solid surface interaction processes and physico-chemical and thermo-mechanical material properties for use in fusion energy research and other plasma science and technology applications • Review progress and achievements of the IAEA A+M data for fusion programme and stimulate international cooperation in measurement, compilation and evaluation of A+M data for fusion

4. A+M Data Unit Activities

5. Data Generation and Exchange CRP: Coordinated Research Project • Main mechanism by which the AMD Unit encourages new research • Unique Opportunity for Comprehensive and Synergistic Collaboration Joint research on A+M/PMI Data for fusion: • Representatives from 10 to 15 institutes world-wide • Duration 3-4 years; 3 Research Coordination Meetings Objectives: • Generation, compilation and evaluation of data • Establishment of databases • Development of new techniques Outputs: • Publications, Meeting Presentations and Reports • Final Reports in “Atomic and Plasma-Material Interaction Data for Fusion” (APID) • Data and Results in ALADDIN Numerical Database and Knowledge Base

6. Atomic Molecular Data Information Serviceshttp://www-amdis.iaea.org

7. Data Centre Network (DCN)http://www-amdis.iaea.org/DCN Terms of Reference: Domain : atomic and molecular (A+M), particle surface interaction (PSI) and bulk material properties (plasma-material interaction - PMI) data for fusion and other applications. Established Program:Collection, Dissemination, Critical assessment (evaluation) and generation of A+M, PSI (PMI) data The DCN includes 12 national data centres: ADAS, H. Summers, UK (joined in 2009) CFADC, ORNL, D. R. Schultz, USA CRAAMD, Jun Yan, China ENEA, G. Mazzitelli, Italy GAPHYOR, LPGP, K. Katsonis, France IAEA, Atomic and Molecular Data Unit, B. J. Braams, Austria JAEA, T. Nakano, Japan KAERI, Y. Rhee, Korea Kurchatov Institute, Yu. Martynenko, Russia Max-Planck-Institut fur Plasmaphysik, W. Eckstein, Germany NIFS, I. Murakami, Japan NIST, W. Wiese, USA

8. The 20th DCN Meeting 2009 • All data centres presented progress reports on their activities in A+M data for fusion in the period October 2007 – August 2009 : • data compilation, evaluation and generation, web developments, publications • Observer presentations • ITER representative : requirements for modeling ITER and the main new data needs • Clark: IAEA Code Centre Network • Ralchenko: XSAMS: (XML Schema for AM/PSI Data Exchange) • The long-term Priorities in A+M and PMI Data Needs for Fusion Energy research were reviewed. (http://www-amdis.iaea.org/DCN/fusion_data.php) • The importance of data evaluation (accuracy, uncertainties) and traceability was emphasized over and over. • The DCN supports the development of XSAMS (XML Schema for Atoms, Molecules and Solids) as a reliable and convenient tool for AM/PMI data exchange and many of the data centres are ready to use

9. Data Centre Network (DCN) Activitieshttp://www-amdis.iaea.org/DCN • ALADDIN: Numerical DatabaseData Transfer http://www-amdis.iaea.org/ALADDIN • AMBDAS:Bibliographic databaseData Transfer http://www-amdis.iaea.org/AMBDAS • OPEN-ADASData Transfer http://open.adas.ac.uk/ • GENIE: Search Engine among DatabasesData Exchange & Transfer http://www-amdis.iaea.org/GENIE • XSAMS: XML Schema for A+M/PSI DataData Exchange http://www-amdis.iaea.org/xsams

10. Code Centre Networkhttp://www-amdis.iaea.org/CCN Joint effort to gather and provide access to any information relevant for modellers in fusion plasma science Purpose To provide solutions to anyone willing AM/PSI data which can not be easily accessed on the web or which simply do not exist. Tools Online computing Downloadable codes Direct contacts with theCCN for any expertise DAFF Discussion/distribution mailing list

11. Code Centre Network Activitieshttp://www-amdis.iaea.org/CCN • Average Approximationhttp://www-amdis.iaea.org/AAEXCITE/ • J. Peek provided code for electron impact excitation cross sections of ions • For any ion and configuration in real time • Heavy particle collisionshttp://www-amdis.iaea.org/HEAVY/ • A. Dubois, JP Hansen and P. Fainstein provided code for calculation of cross sections for excitation, ionization and charge exchange for bare nucleus on hydrogenic target • Registration required • Effective Ionization/Recombination Rateshttp://www-amdis.iaea.org/RATES/ • Results from collisional radiative calculations of plasmas are available, as carried out with the Los Alamos modeling codes • Level population distributions and Radiative Power rates are obtained.

12. AMDIS Access Statistics

13. Interface to Remote Online Capabilities LANLhttp://www-amdis.iaea.org/LANL/ • An interface to run Los Alamos atomic physics codes to calculate atomic structure and electron impact excitation and ionization cross sections (fine structure levels and configuration average) • Complete data sets of for Argon, Chlorine and Silicon atoms (~ 2GB) • CRP for "Atomic Data For Heavy Element Impurities in Fusion Reactors" • Level energies and statistical weights of the ground and excited levels • Oscillator strengths and electron-impact excitation cross-sections, photo-ionization and electron-impact ionization cross-sections FLYCHKhttp://www-amdis.iaea.org/FLYCHK/ • An interface to run a Collisional-Radiative code FLYCHK at NIST to calculate ionization distributions and spectral properties of elements from Hydrogen to Gold. • Average Charge State of elements from Hydrogen to Gold in a wide range of plasma conditions of 0.5 eV ≤ Te ≤ 100 keV and 1012 cm-3 ≤ Ne≤1024cm-3.

14. FLYCHK Model : simple, but complete HULLAC / FAC / MCDF FLYCHK • Screened hydrogenic energy levels with relativistic corrections • Relativistic Hartree-Slater oscillator strengths and photoionization cross-sections • Fitted collisional cross-section to PWB approximation • Semi-empirical cross-sections for collisional ionization • Detailed counting of autoionization and electron capture processes • Continuum lowering (Stewart-Pyatt) (detailed-term) (nl) (nlj) (n)

15. FLYCHK radiative loss rates give quick estimates over a wide range of conditions # of radiative transitions Krypton Radiative cooling rates per Ne Max~30% Better agreement for higher Ne

16. Tungsten Mean Charge State The 5th Non-LTE Kinetics Code Comparison Workshop (2007) 16th Atomic Processes in Plasmas, Monterey, CA Y. Ralchenko, March 26, 2009

17. Tungsten Radiative Loss Rates

18. Applications to Plasma Research Time-dependent Ti K emissivities • Short-pulse laser-produced plasmas • Arbitrary electron energy distribution function • Time-dependent ionization processes • K- shifts and broadening: diagnostics • Long-pulse laser-produced plasmas • Average charge states • Spectra from a uniform plasma • Gas bag, Hohlraum (H0), Underdense foam • Z-pinch plasmas: photoionizing plasmas • Proton-heated plasmas: warm dense matter • EBIT: electron beam-produced plasmas • EUVL: Sn plasma ionization distributions • TOKAMAK: High-Z impurities SiO2-Ti foam exp Tin charge state distributions 32eV 36eV 28eV

19. Knowledge Base Developmenthttp://www-amdis.iaea.org/w • Background: Limitations of Databases in Data Collection & Dissemination • Modeling requires an Extensive Set of Data (LANL data ~ 2GB) • Limited Description on Data sources, Quality and Updated Information • “Lost In Translation” of Comprehensive Knowledge to Numerical Representation (Particularly CRP Results) • Web 2.0 Technology – allows users to interact with each other as contributors to the website's content in contrast to websites where users are limited to the passive viewing of information that is provided to them . • Organization • Use of Wiki pages --- A+M Data Unit in a coordinator role • Central location – Direct Data Storage or Link to data sources • More information on Data and Applications in a Context • Voluntary Content Contribution and Peer Review • Closer Community Network Foster collaboration on a focused topic

20. Knowledge Base Overview

21. Conclusions IAEA AMD Unit Activities Coordinated Research Projects (CRP) Data Centre Network (DCN) Activities Code Centre Network (CCN) Activities Knowledge Base for A+M/PSI data for fusion IAEA AMD Unit: Unit Head: Bastiaan Johan Braams b.j.braams@iaea.org Atomic Physicist: Hyun-Kyung Chung h.chung@iaea.org Database Clerk: Khalid Shiek k.sheikh@iaea.org