Workshop Objectives
This workshop was developed in response to a request from the U.S. Department of Energy Offices of Science and Nuclear Energy, Science, and Technology. The workshop organizers were charged to consider needs in the following four areas:
(a) the topical areas for modeling and simulation, such as microstructural evolution, helium effects, creep rupture, plastic instabilities, and fracture;
(b) computational techniques for spatial and temporal multiscale frameworks, such as ab initio methods, molecular dynamics, kinetic Monte Carlo, dislocation dynamics, rate theory, micromechanics, and finite element methods;
(c) systems software and tools for high-performance computing, such as mathematical software and architecture, languages and compilers, operating systems, computing environments, and visualization; and
(d) neutron source irradiation test facilities, including fission reactors and spallation sources, such as the SNS, to provide the experimental data bases for guiding the development of, benchmarking, and validating irradiation response models and simulation tools.
Workshop Program
The workshop will be conducted over 2-1/2 days, with four open sessions of approximately 1/2-day each. A working dinner on the second day and breakout writing sessions on the final morning of the workshop would involve only the organizers and invited panelists to permit a draft version of the workshop report to be written. Continental breakfasts and no-host lunches, as well as a Tuesday evening reception, would provide ample opportunity for informal discussions among all participants. The overall structure is outlined in the following table, with a description of the sessions given below.
Workshop Agenda (16 March 2004)
Early registration: 5:00-7:00 pm Tuesday, 30 March
Registration begins: 7:00 am Wednesday
Wednesday, 31 March
(Panelists meet at 7:45 am) |
Thursday, 1 April |
Friday, 2 April |
8:30-9:00 am
DOE SC-NE Welcome and
Charge to Panel |
8:30-10:00 am
Session III(a) |
8:30-12:00 noon
Panelists and Organizers
Breakout sessions and
document preparation |
9:00-10:10 am
Session I(a) |
| 10:10-10:30 am Break | 10:00 - 10:20 am Break |
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10:30-11:30 am
Session I(b) | 10:20-11:45 am
Session III(b) |
| 11:30-12:45 Lunch | 11:45-1:00 pm Lunch | 12:00 – 1:00 Wrap-up
Lunch |
|---|
12:45-2:30 pm
Session II(a) |
1:00-2:30 pm
Session IV(a) | |
| 2:30-2:50 pm Break | 2:30-2:50 pm Break |
|---|
2:50-5:45 pm
Session II(b) |
2:50-4:00 pm
Session IV(b) |
4:00-5:00 pm
Session V(a)
Panelists and Organizers |
6:45 pm
Open Reception: All | 6:00-9:30 pm
Working dinner:
Panelists and Organizers
Session V(b) |
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Description of Workshop Sessions
DOE SC-NE Welcome and Charge to Panel – Chairman James Roberto (ORNL)
William D. Magwood, IV, Director, DOE Office of Nuclear Energy
Raymond L. Orbach, Director, DOE Office of Science
Roger E. Stoller, Co-organizer, Oak Ridge National Laboratory
Session I: Overview of relevant irradiation environments (Charge-d) - 2 hours
Program
Bill Wolfer, introduction to radiation damage in materials
Todd Allen, Gen-IV fission reactor environments
Steve Zinkle, fusion and spallation irradiation conditions
Jean-Louis Boutard, EU programs on simulating radiation damage environments
Session II: Current state of the art in relevant multiscale computational materials science models, what phenomena can be adequately modeled (Charge-b) - 4.5 hours
Program
Malcolm Stocks, ab initio methods
Michael Moseler, interatomic potentials
Art Voter (with Robert Averback and Stephen Foiles) atomistic simulations, MD
Michel Guttmann, kinetic methods, MC, multiscale modeling
Tomas Diaz de la Rubia, insights from ASCI research, dislocation dynamics
Greg Olson (with Dennis Dimiduk), integrated methods in materials design, AIM project
| David Bacon, University of Liverpool |
djbacon@liverpool.ac.uk |
Session Chairman, International Advisory Committee |
| Graeme Ackland, University of Edinburgh |
G.J.Ackland@Edinburgh.ac.uk | |
| Robert Averback, University of Illinois |
averback@uiuc.edu | |
| Stephen Foiles, Sandia National Laboratory |
foiles@sandia.gov | |
| Michael Moseler, Fraunhofer Institute for Mechanics of Materials, Frieburg |
moseler@iwm.fraunhofer.de | |
| Michel Guttmann, Commissariat à l'Energie Atomique |
michel.guttmann@cea.fr | |
| Hideo Kaburaki, JAERI |
kaburaki@sugar.tokai.jaeri.go.jp |
|
| Greg Olson, Northwestern University |
g-olson@nwu.edu | (Wednesday only) |
| Malcolm Stocks, Oak Ridge National Laboratory |
stocksgm@ornl.gov | |
| Valentin Vaks, Kurchatov Institute |
vaks@mbslab.kiae.ru | |
| Art Voter, Los Alamos National Laboratory |
afv@lanl.gov | |
| Roger Stoller, Oak Ridge National Laboratory |
rkn@ornl.gov |
Organizer (OBES) |
Session III: Where do we need to go, goals and targets for understanding and predicting material performance (Charge-a) - 3 hours
Program
Bob Odette, deformation and fracture mechanisms and related phenomena
Roger Stoller (with Todd Allen), helium effects on void swelling and IASCC
David Bacon, dislocation interactions, dislocation dynamics
Georges Martin, open questions in modeling behavior of concentrated alloys
Graeme Ackland, potential future for improved and alloy interatomic potentials
Malcolm Stocks, relevant future directions in ab initio, and linking to other methods
| Nasr Ghoniem, UCLA |
ghoniem@ucla.edu |
Session Chairman, International Advisory Committee |
| Graeme Ackland, University of Edinburgh |
G.J.Ackland@Edinburgh.ac.uk | |
| Todd Allen, University of Wisconsin |
allen@engr.wisc.edu | |
| Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory |
diazdelarubia1@llnl.gov | |
| Sergei Dudarev, UK AEA, Culham |
sergei.dudarev@ukaea.org.uk | |
| Georges Martin, Commissariat à l'Energie Atomique |
gpmartin@cea.fr | |
| Jean Claude Van Duysen, Electricité de France (EDF) |
jean-claude.van-duysen@edf.fr |
|
| G. Robert Odette, University of California at Santa Barbara |
odette@engineering.ucsb.edu | |
| Art Voter, Los Alamos National Laboratory |
afv@lanl.gov | |
| Steve Zinkle, Oak Ridge National Laboratory |
zinklesj@ornl.gov | Organizer (OFES) |
| Roger Stoller, Oak Ridge National Laboratory |
rkn@ornl.gov | Organizer (OBES) |
Session IV: What can advanced computational science provide, i.e. expected growth over next ~10 years (Charge-c) - 2.5 hours
Program
Session IV: (in progress)
Bill Gropp, Hardware and software environments for high-end simulation
Doug Post, Lessons learned from ASCI software projects
Francois Gygi, Current limits of first principles simulations
Leslie Greengard, Fast algorithms for potential problems and molecular dynamics
David Keyes, Lessons learned from SciDAC and software from the SciDAC ISICs
Session V: How can we bridge the gap (between II and III)? Discussion and planning for workshop report and roadmap. (Charges a-d) - 1 hour plus post-dinner discussion
Overall discussion of workshop goals and presentations, e.g.
- expected contribution of computational methods and development
- role of ongoing experimental activities, possible environments for radiation damage simulation
appropriate to the desired application
- relationship and balance between theory/modeling and experiments, e.g. use of modeling to suggest critical experiments and role of experimental data in model verification
Program
Sessions V(a) and V(b) on Thursday afternoon and evening are intended to lay the groundwork for writing the workshop report by providing some overall perspective on what was presented in Sessions I-IV.
Doug Post has been asked to make an opening presentation in Session V(a). As a computational physicist, he will provide a useful perspective and assessment from outside the materials community by summarizing his understanding of the issues that have been addressed in the workshop, and the larger issues related to computational science (e.g. see his recent paper entitled “The Coming Crisis in Computational Science”).
Colin English will lead an overall discussion of the workshop in the balance of Session V(a) and in V(b) following the Thursday night dinner. This discussion should act to recapitulate the major points from the workshop presentations and to help the panelists begin to focus on potential conclusions and recommendations that need to be included in the Workshop report to the DOE.
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