Structural, Mechanical, and Transport Properties
Modeling the behavior of advanced materials systems, containing ceramics, metals, and polymers, frequently requires the use of computational techniques spanning a vast range of length and time scales. Moreover, there is increasing interest in using properties calculated for a system at short-length scales as input to calculations performed at longer length scales. This symposium will aim to provide a forum for researchers whose work involves ceramics, metals, or polymers to discuss the many facets of materials property modeling. The symposium is organized into four major sessions, focusing on electronic structure and energy methods, atomistic modeling, mesoscopic systems, and continuum methods. Contributions describing newly developed simulation algorithms and methodologies are welcomed.
Papers focusing on the following areas are encouraged:
* Use of quantum methods for developing atomistic force field parameters
* Approaches suitable for quantum and atomistic modeling of systems comprising combinations of inorganic, metallic, and organic components (embedded atom methods, unified forcefields)
* Atomistic simulation methods for investigation of:
* mechanical properties
* first-principles prediction of phase stability in solids
* liquid-liquid phase separation
* systems containing interfaces (composites, coatings)
* transport phenomena (diffusion, shear viscosity, thermal conductivity)
* Coarse-grained methods (integral equation theories)
* Simulation of mesoscopic systems/flow of suspensions
* Modeling of microstructural evolution
* Properties of anisotropic materials; aggregate models
* Prediction of residual stress, strain and cracking, interfacial fracture toughness
Potential contributors' attention is drawn to two related symposia -- Symposium S: Aqueous Chemistry and Geochemistry of Oxides, Oxyhydroxides, and Related Materials, and Symposium Y: Structure-Controlled Macromolecules of Nanoscopic Dimensions.
A tutorial complementing this symposium is tentatively planned to precede the symposium. Further information will be included in the program book scheduled for mailing February 1996.
Partial list of invited speakers: D. Pettifor (Oxford University, United Kingdom); D. Vanderbilt (Rutgers University); C. Van de Walle (Xerox Corporation); A. Williams (IBM); B. Burton (NIST); S. Foiles (Sandia National Laboratories); D. Srolovitz (University of Michigan); U.W. Suter (ETH, Zurich); C. Wolverton (NREL); A. Balazs (University of Pittsburgh); E. Nauman (Rensselaer Polytechnic Institute); A. Evans (Harvard University); H. Frost (Dartmouth College); R. Phillips (Brown University); and I. Ward Leeds, United Kingdom)
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Symposium Organizers
Gerbrand Ceder
Rm. 130-5041
Massachusetts Institute
of Technology
77 Massachusetts Avenue
Cambridge, MA 02139
Phone (617) 253-1581
Fax (617) 252-1020
gerd@lanai.mit.edu
James R. Chelikowsky
Department of Chemical Engineering
and Materials Science
University of Minnesota
421 Washington Avenue, SE
Minneapolis, MN 55455
Phone (612) 625-4837
Fax (612) 626-7246
jrc@msi.umn.edu
Bruce E. Eichinger
Biosym Technologies, Inc.
9685 Scranton Road
San Diego, CA 92121
Phone (619) 546-5540
Fax (619) 458-0136
bruce@biosym.com
Kim F. Ferris
Pacific Northwest Laboratory
P.O. Box 999 - K2-44
Richland, WA 99352
Phone (509) 375-3754
Fax (509) 375-2186
kim@darter.pnl.gov
David Rigby
Biosym Technologies, Inc.
9685 Scranton Road
San Diego, CA 92121
Phone (619) 546-5596
Fax (619) 458-0136
david@biosym.com
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