IAEAInternational Atomic Energy Agency

Code Capabilities at IAEA A+M Unit

B. J. Braams, H.-K. Chung, K. Sheikh

Nuclear Data SectionDivision of Physical and Chemical Sciences

September 2010

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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;

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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

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A+M Data Unit Activities

Data GenerationData Exchange

Data ExchangeData Transfer

Coordinated Research

Projects (CRP)

Meeting Organization

Publications

Data Center Network

Code Center Network

Knowledge Base

Development

Atomic & Molecular Data Unit

IFRCSub-Committee

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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

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

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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, USACRAAMD, Jun Yan, ChinaENEA, G. Mazzitelli, ItalyGAPHYOR, LPGP, K. Katsonis, FranceIAEA, Atomic and Molecular Data Unit, B. J. Braams, AustriaJAEA, T. Nakano, JapanKAERI, Y. Rhee, KoreaKurchatov Institute, Yu. Martynenko, RussiaMax-Planck-Institut fur Plasmaphysik, W. Eckstein, GermanyNIFS, I. Murakami, JapanNIST, W. Wiese, USA

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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

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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-ADAS Data 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

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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 the CCN for any expertise

DAFF

Discussion/distribution mailing list

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Code Centre Network Activitieshttp://www-amdis.iaea.org/CCN

• Average Approximation http://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 collisions http://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 Rates http://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.

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AMDIS Access Statistics

100

1000

10000

100000

2003 2004 2005 2006 2007 2008 2009 2010

aladdin

ambdas

heavy

average

rates

genie

fantz

xml

home

activity

network

contact

workshop

SUM

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Interface to Remote Online Capabilities

LANL http://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

FLYCHK http://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.

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FLYCHK Model : simple, but complete

• 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)

(n) (nl) (nlj) (detailed-term)FLYCHK HULLAC / FAC / MCDF

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FLYCHK radiative loss rates give quick estimates over a wide range of conditions

0

1 x 10-7

2 x 10-7

3 x 10-7

4 x 10-7

1 1.5 2 2.5 3 3.5 4 4.5 5

H:1E16H:1E18H:1E20H:1E22H:1E24F:1E16F:1E18F:1E20F:1E22F:1E24

Te(keV)

Krypton Radiative cooling rates per NeIon HULLAC+DHS FLYCHK

1 3049 45

2 27095 107

3 30078 89

4 404328 140

5 3058002 140

6 5882192 140

7 7808014 140

8 6202123 140

9 5544814 140

10 1050919 131

11 841094 122

sum 30,851,708 1334

Time ~2 days ~mins

# of radiative transitions

Max~30%

Better agreement for higher Ne

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Tungsten Mean Charge State

16th Atomic Processes in Plasmas, Monterey, CAY. Ralchenko, March 26, 2009

The 5th Non-LTE Kinetics Code Comparison Workshop (2007)

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Tungsten Radiative Loss Rates

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Applications to Plasma Research

• 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

28eV 36eV32eV

SiO2-Ti foam exp

Time-dependent Ti K emissivities

Tin charge state distributions

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Knowledge Base Development http://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

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Knowledge Base Overview

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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