THEORY, SIMULATION, AND MODELING OF INTERFACES IN MATERIALS-BRIDGING THE LENGTH-SCALE GAP - A WORKSHOP REPORT

The workshop on interfaces in materials-bridging the length-scale gap was held on September 12-15, 1993, at the University of California at San Diego Institute for Mechanics and Materials, La Jolla, CA. This wo rkshop addressed length-scale issues associated with developing a pred ictive capability for materials whose properties are interface control led. The goal of this workshop was to identify touch points bridging t he various length scales important in materials modeling of systems wh ose properties are controlled by interfaces. The format of this worksh op broke with convention by initiating discussion at the macro scale. Each speaker identified key physical parameters central to their model . Subsequent speakers, in order of decreasing length scale, identified where their model fitted within the context of the larger length scal es and which parameters required at the larger length scales can be pr edicted. The topics that were covered include (1) modeling at the macr o scale-phenomenological and finite element, (2) modeling at the micro scale-crystalline effects, (3) modeling and simulation at the atomic scale-interatomic potentials for complex systems, (4) electronic struc ture calculations-application to interfaces, and (5) critical experime nts which serve to validate theoretical models.