Wednesday, June 20, 2007 - 8:00 AM
The Summit (Boise Centre on the Grove)

Microstructure and deformation physics of fission-reactor materials by multi-scale simulation

Dieter Wolf, Idaho National Laboratory, Idaho Falls, ID

The main thrust of a recently formed multi-investigator Computational Materials Science Network (CMSN) project on "Multiscale Simulation of Thermo-mechanical Processes in Irradiated Fission-reactor Materials" will be described. The objective of this DOE/BES-funded “collaborative research team” is to combine expertise in simulation of damage cascades and in multi-scale simulation of microstructural evolution in polycrystalline materials to elucidate the thermo-mechanical behavior of model fission-reactor materials under irradiation. An important ingredient of the effort is scale linkage within a hierarchical multi-scale approach. To demonstrate the scale linkage, we will discuss simulations of grain growth in nanocrystalline materials. In particular, we show how the quantified insights extracted from atomic-level simulations can be incorporated into a general, hierarchical multiscale approach for the simulation of polycrystalline materials that overcomes the inherent length- and time-scale limitations of the atomic-level simulations.