The ORNL Controlled Fusion Atomic Data Center OAK

The ORNL Controlled Fusion Atomic Data Center OAK RIDGE NATIONAL LABORATORY U. S. DEPARTMENT OF ENERGY 1

Outline · Overview, Staff · Ongoing activities · Data production examples · Recent Workshop · Broader projects - Data requests - Bibliography - ADAS, data - Elastic scattering for transport modeling and diagnostics - Collisional database for molecular hydrogen - New work: chemical sputtering - Particle surface interactions - US DOE Edge Coordinating Committee - US DOE Fusion Simulation Project - Atomic Physics Facility Upgrade OAK RIDGE NATIONAL LABORATORY U. S. DEPARTMENT OF ENERGY 2

CFADC overview · Established in 1958 by Clarence Barnett, early partnership with NBS, division of responsibility – CFADC collision and PSI data, NIST spectroscopic data · Bibliography of atomic collision data references · Use of the www since 1995 for data dissemination – leverage available human resources, widens reach · Makes available a range of collected & evaluated data and collisional-radiative model software – e. g. ADAS, MIRF data, Redbooks · Answers direct requests from the fusion and plasma communities for data collection, production OAK RIDGE NATIONAL LABORATORY U. S. DEPARTMENT OF ENERGY 3

ORNL Atomic Physics Group Permanent Staff Mark Bannister* Charlie Havener* Herb Krause Predrag Krstic* Joe Macek Fred Meyer* Carlos Reinhold David Schultz* Randy Vane Jerry Hale Lynda Saddiq Fay Ownby* Postdoctoral Fellows Riad Rejoub Tatsuya Minami Luciana Vergara Eric Bahati Teck-Ghee Lee Radomir Zikic Hyun Jong You Consultants Brian Gilbody* Thomas Morgan* Ed Thomas* Phillip Stancil* Mitch Pindzola* (Ron Phaneuf*) (Ratko Janev*) * Direct Data Center Role OAK RIDGE NATIONAL LABORATORY U. S. DEPARTMENT OF ENERGY 4

CFADC bibliography · Approximately 1000 new literature references added each year · CFADC on-line bibliography updated typically twice a year · New bibliographic entries transmitted to IAEA either once or twice a year to form the majority of the atomic collision references in the International Bulletin on Atomic and Molecular Data for Fusion OAK RIDGE NATIONAL LABORATORY U. S. DEPARTMENT OF ENERGY 5

Access to ADAS through the CFADC, data · The CFADC was the first US member of the JET/Strathcylde Atomic Data and Analysis Structure (ADAS) consortium – with the mission of providing access to ADAS to the US fusion community · After a two year hiatus of availability owing to computer security restrictions, we are once again serving a number of US plasma scientists through the ORNL “Fundamental Research Enclave” · Another important mission related to ADAS is for the CFADC to make available data in ADAS created by US DOE funded research (principally the Auburn University, Rollins College, Strathclyde collaboration of Pindzola, Griffin, and Badnell) - A large number of electron-impact collisional data files have been posted and updated for several years with a major expansion and reorganization coming soon OAK RIDGE NATIONAL LABORATORY U. S. DEPARTMENT OF ENERGY 6

Elastic scattering and transport cross sections Shape resonances PRL 93, 183203 (2004) PRA 70, 042711 (2004) Glory Regge OAK RIDGE NATIONAL LABORATORY U. S. DEPARTMENT OF ENERGY 7

• Elastic, momentum transfer, viscosity cross-sections for protons on inert gases (He, Ne, Ar, Kr, Xe) needed for noble gas tracers, coolants • Potential curves generated by accurate computational chemistry Coupled Cluster calculations (NWChem) • Fully quantal calculations and CTMC show reasonable agreement. • Total and differential crosssections available from 0. 1 -104 e. V OAK RIDGE NATIONAL LABORATORY U. S. DEPARTMENT OF ENERGY 8

Inelastic and elastic processes from vibrationally excited states of H 2 (H 2+) in slow collisions with H+(H) • About 1500 new cross sections for ion-molecule vibrationally excited processes in the range of 20 -100 e. V • Complete elastic and vibrationally excited database (0. 1 to 100 e. V) available through CFADC website and to be mirrored at IAEA A+M data center OAK RIDGE NATIONAL LABORATORY U. S. DEPARTMENT OF ENERGY 9

Chemical sputtering for H, H 2 on amorphous, hydrogenated C Bombardment by ions, atoms, molecules Chemical reactions inside the surface (Breaking C-C bond, H passivation) Produced volatile particles diffuse Desorbed into the gas phase Some promptly re-deposited, Most released into the plasma Erosion of PFC, plasma contamination Released particles transported with plasma, changed, deposited to some other PFC OAK RIDGE NATIONAL LABORATORY Ar ion on supersaturated a: C (100 e. V) Classical simulation, collaboration with S. Stuart from Clemson U. S. DEPARTMENT OF ENERGY 10

[Home][Participants][Agenda][Speakers Info][Presentations] New Directions for Advanced Computer Simulations and Experiments in Fusion-Related Plasma-Surface Interactions (PSIF) ORNL, Oak Ridge, Tennessee March 21 -23, 2005 Because plasma-boundary physics encompasses some of the most important unresolved issues for both the International Thermonuclear Experimental Reactor (ITER) project and the Fusion Simulation Project (FSP), there is a strong interest in the fusion community for better understanding and characterization of plasma-wall interactions. Leadership-scale computational power will soon reach hundreds of teraflops, so that theoretical and plasma science expertise can be matched with new experimental capabilities in order to mount a strong response to this challenge. Chemical and physical sputtering cause the erosion of the limiters/ divertor plates and vacuum vessel walls (made of C, Be, W, for example), degrade fusion performance by diluting the fusion fuel and excessively cooling the core, while carbon re-deposition could produce long-term in-vessel tritium retention. The purpose of the Workshop is to bring together researchers in the fusion related plasma-wall interactions in order to address these topics and to identify the most needed and promising directions for study. Organizers: P. S. Krstic, J. T. Hogan, F. W. Meyer Conference Secretary: Lynda Saddiq [Home][Participants][Agenda][Speakers Info][Presentations] OAK RIDGE NATIONAL LABORATORY U. S. DEPARTMENT OF ENERGY 11

Gianfranco Federici, Plasma-Wall Interactions in ITER Michael Ulrickson, Plasma Surface Interaction Needs From a Technology Perspective Pietro Barabaschi, Status of ITER Joachim Roth, Status of Knowledge of Chemical Erosion of Carbon and Critical Issues for Extrapolation to ITER Anthony Haasz, Pressure Dependence of Oxidative Removal of Tokamak Codeposits Fred Meyer, Recent ORNL measurements of chemical erosion of ATJ graphite by slow D+ and D 2+ Kai Nordlund, Atomistic Simulations of the Deposition, Chemical Sputtering and Blistering of C, W and CW-Based Divertor Materials Kaoru Ohya, Dynamic Simulation of Erosion and Redeposition on Plasma Facing Materials David Ruzic, MD and Hybrid-MD Simulations of Plasma-Surface Interactions Dennis Whyte, Outstanding Questions From Experimental Observations of Erosion Russ Doerner, Erosion Behavior of Carbon and Tungsten Surfaces Exposed to Deuterium Plasma Containing a Controlled Amount of Beryllium Impurities Don Batchelor, Goals, present status and future prospects for the Fusion Simulation Project (FSP) David Coster, Extensions to the SOLPS edge plasma simulation code to include additional surface interaction possibilities Daren Stotler, Plasma-Surface Interaction Processes in a Neutral Transport Code – What’s Not in the Model Sergei Krasheninnikov, Meso-Scale Structures and Anomalous Convective Transport at the Edge of Magnetic Confinement Devices Ralf Schneider, Plasma-Wall Interaction: A Multi-Scale Problem Eduardo Bringa, Atomistic Simulations for Plasma-Surface Interactions Eric Bylaska, New Developments in NWChem Applied to the Calculation of Defects in Fusion Materials Alain Allouche, Chemical Reactions on Graphitic Surfaces: Combined Stationary States - Molecular Dynamics Approaches George Fann, Multiresolution Approach in Computational Chemistry Predrag Krstic, Excited state molecular dynamics for PSIF Wolfgang Jacob, Chemical Sputtering of Carbon Materials due to Combined Bombardment by Ions and Atomic Hydrogen Charles Skinner, Is Carbon a Realistic Choice for ITER’s Divertor? Steve Stuart, Modeling the Sputtering of Amorphous Carbon with Bond-Order Potentials Robert Clark, Recent IAEA Plasma-Surface Interaction Activities Proceeding to appear in Physica Scripta special issue, Workshop conclusions published in Nuclear Fusion OAK RIDGE NATIONAL LABORATORY U. S. DEPARTMENT OF ENERGY 12

Edge Coordinating Committee Mission Advance US fusion science through technical assessment, prioritization, and coordination of edge plasma theory and modeling in close partnership with national experimental groups and international fusion programs. www. mfescience. org/ecc/index. html • Scope and Objectives • 5 year roadmap • Future Meetings • Past Meetings • Working group topics, chairs, and members OAK RIDGE NATIONAL LABORATORY U. S. DEPARTMENT OF ENERGY 13

US DOE Fusion Simulation Project · The future of computational plasma science is largely motivated by ITER and by providing an “end to end” simulation of fusion experiments spanning all time and lengths scales · The ORNL CFADC has been chosen to be part of one of just two large projects selected by the US DOE for the first stage of the Fusion Simulation Project · Focus on comprehensive edge plasma simulation ranging from the AM&PSI processes, to particle transport, to edge plasma phenomena simulation, including code integration and performance and validation and verification · Implications for at least a significant part of the future in the US and potentially internationally for the relation between AM&PSI data production, collection, and evaluation and simulation and experiments OAK RIDGE NATIONAL LABORATORY U. S. DEPARTMENT OF ENERGY 14

Fusion Simulation Project – Edge simulation center • The edge plasma is dynamically affected by a wide range of AM&PSI, e. g. influx of particles from wall erosion, plasma energy and momentum balance, charge state population, light emission, etc. • They are also important to a wide range of diagnostics (e. g. PES, CHERS) and edge control techniques (e. g. gas puff, boronization) • Thus reliable and complete AM&PSI is needed as input “boundary conditions” and dynamic influences to reach predictive simulation of edge physics • Three principal objectives (1) improved PSI data, (2) improved and complete impurity collisional/radiative data, (3) new neutrals data – supercomputing off-line to edge codes, evaluated, interfaced to new DEGAS 2 module OAK RIDGE NATIONAL LABORATORY U. S. DEPARTMENT OF ENERGY 15

Fusion Simulation Project – Edge simulation center 1. Evaluation and improvement of the reflection, absorption, and emission rates for wall processes – large scale parallel molecular dynamics simulations of particle (e. g. H, H+, H 2+) collisions with surfaces (e. g. C, Be, W, Mo, B, Li, mixtures, alloys) combined with existing reliable experimental data treating real rather than idealized surfaces – evaluated and provided as tables for MC neutral transport 2. Production and evaluation of radiative (e. g. photon emission, Auger cascade) rates and collisional cross sections (e. g. dielectronic and radiative recombination, excitation, ionization) for principal edge impurities (e. g. C, B, Li, Be, and diagnostic species) using extensions of codes developed in previous Sci. DAC edge project, C/R modeling of plasma device derived measurements for validation – tables provided to MC neutral transport 3. Large scale calculations for important but not understood neutral collisions (e. g. dissociative collisions with H 2) OAK RIDGE NATIONAL LABORATORY U. S. DEPARTMENT OF ENERGY 16

Atomic, Molecular, and Particle. Surface Interaction (AM&PSI) Terascale Codes – femtosecond microphysics Electron-ion/atom excitation and radiative data RMPS Electron-ion/atom ionization data TDCC DW suite XGC DEGAS 2 Reflection/Absorption, Transport, Impurity, Collisional/Radiative Data Files Particle-surface data PSIF-MD ADAS Neutral (H 2) data LTDSE OAK RIDGE NATIONAL LABORATORY Controlled Fusion Atomic Data Center + Data directly to the community U. S. DEPARTMENT OF ENERGY 17

Upgrade of the ORNL Multicharged Ion Research Facility (MIRF) OAK RIDGE NATIONAL LABORATORY U. S. DEPARTMENT OF ENERGY 18

Upgrade of the ORNL Multicharged Ion Research Facility (MIRF) · Particle-surface experiments in both grazing incidence and normal incidence will be possible with availability of high energy beam and decelerated beam providing better understanding fusion related PSI processes · High voltage platform will allow both higher and lower collision energies for merged beam experiments (ion-atom and electronion), previously inaccessible regimes, crucial tests of theories and new discoveries · Improved fragment detection to study electron-molecular ion collisions due to higher lab frame energy not possible before with only low energy beams · Greater availability of beams (two ECR sources) will allow increased productivity from the upgraded experiments and new experiments OAK RIDGE NATIONAL LABORATORY U. S. DEPARTMENT OF ENERGY 19