Workshop Agenda (16 March 2004)

Early registration: 5:00-7:00 pm Tuesday, 30 March
Registration begins: 7:00 am Wednesday

workshop report (pdf)

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
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)

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 (pdf)

Session I: Overview of relevant irradiation environments (Charge-d) - 2 hours

Program
(pdf) Bill Wolfer, introduction to radiation damage in materials
(pdf) Todd Allen, Gen-IV fission reactor environments
(pdf) Steve Zinkle, fusion and spallation irradiation conditions
(pdf) Jean-Louis Boutard, EU programs on simulating radiation damage environments

Patrick Ledermann, Commissariat à l’énergie atomique (CEA)	ledermann@aquilon.cea.fr	Session Chairman, International Advisory Committee
Todd Allen, University of Wisconsin	allen@engr.wisc.edu
Jean-Louis Boutard, Commissariat à l'Energie Atomique	jean-louis.boutard@cea.fr
Wilhelm G. Wolfer, Lawrence Livermore National Laboratory	wolfer1@llnl.gov
Bill Corwin, Oak Ridge National Laboratory	corwinwr@ornl.gov	Organizer (NE)
Steve Zinkle, Oak Ridge National Laboratory	zinklesj@ornl.gov	Organizer (OFES)

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
(pdf) Malcolm Stocks, ab initio methods
(pdf) Michael Moseler, interatomic potentials
(pdf) Art Voter (with Robert Averback and Stephen Foiles) atomistic simulations, MD
(pdf) Michel Guttmann, kinetic methods, MC, multiscale modeling
(pdf) Tomas Diaz de la Rubia, insights from ASCI research, dislocation dynamics
(pdf) Greg Olson (with Dennis Dimiduk), integrated methods in materials design, AIM project
(pdf) Hideo Kaburaki, molecular dynamics study on radiation hardening and fracture processes in FCC metals

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
(pdf) Bob Odette, deformation and fracture mechanisms and related phenomena
(pdf) Roger Stoller (with Todd Allen), helium effects on void swelling and IASCC
(pdf) David Bacon, dislocation interactions, dislocation dynamics
(pdf) Georges Martin, open questions in modeling behavior of concentrated alloys
(pdf) Graeme Ackland, potential future for improved and alloy interatomic potentials
(pdf) 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)
(pdf) Bill Gropp, Hardware and software environments for high-end simulation
(pdf) Doug Post, Lessons learned from ASCI software projects
(pdf) Francois Gygi, Current limits of first principles simulations
(pdf) Leslie Greengard, Fast algorithms for potential problems and molecular dynamics
(Intro pdf | Discussion pdf) David Keyes, Lessons learned from SciDAC and software from the SciDAC ISICs

David Keyes, Columbia University	kd2112@columbia.edu	Session Chairman, International Advisory Committee
Leslie Greengard, Courant Institute of Mathematical Sciences, New York University	reengar@cims.nyu.edu
Douglass E. Post, Los Alamos National Laboratory	post@lanl.gov	(pdf)
Francois Gygi, Lawrence Livermore National Laboratory	fgygi@llnl.gov
William D. Gropp, Argonne National Laboratory	gropp@mcs.anl.gov
Malcolm Stocks, Oak Ridge National Laboratory	stocksgm@ornl.gov	(pdf)
Jeff Nichols, Oak Ridge National Laboratory	nicholsja@ornl.gov	Organizer (ASCR)

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.

1. expected contribution of computational methods and development
2. role of ongoing experimental activities, possible environments for radiation damage simulation appropriate to the desired application
3. 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.

Colin English, BNFL NS&TS	colin.english@aeat.co.uk	Session Chairman
Tetsuya Sato, Earth Simulator Center	tetsuya@jamstec.go.jp	International Advisory Committee
Dennis Dimiduk, Air Force Research Laboratory, WPAFB	dennis.dimiduk@wpafb.af.mil
Hans Ludewig, Brookhaven National Laboratory	ludewig@bnl.gov
Hideki Matsui, Tohoku University	matsui@fusion.imr.tohoku.ac.jp
Douglass E. Post, Los Alamos National Laboratory	post@lanl.gov	(pdf)