Nonequilibrium Interface Dynamics:
Hierarchical Modeling and Multiscale Simulation of Materials Interfaces

CSIC Building (#406), Seminar Room 4122.
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Thermo-mechanical Behavior of Nanocrystalline Materials by Multiscale Computer Simulation

Dr. Dieter Wolf

Materials Science Division, Argonne National Laboratory

Abstract:   Recent atomic-level simulations of the grain-growth and plastic-deformation behavior of nanocrystalline materials are described. These simulations have now become large and sophisticated enough where they begin to provide novel, materials-physics based insights into the intricate interplay between dislocation and grain-boundary processes controlling the thermo-mechanical behavior of these materials. Using the case of grain growth as an example, we illustrate how the insights gained from these simulations can be incorporated into a hierarchical multiscale approach for the simulation of polycrystalline materials with an arbitrary grain size. This comprehensive simulation approach incorporates materials behavior at the three most relevant scales: the atomic level, the microstructural length and time scales (the 'mesoscale') and the continuum level. It thus overcomes the inherent length- and time-scale limitations of the atomic-level simulations while incorporating a realistic, materials-physics based description of microstructural processes into engineering types of simulations.

*Work supported by the U.S. Department of Energy, Basic Energy Sciences-Materials Sciences, under Contract W-3l-l09-Eng-38.