USNCCM-11 Minisymposium on Multiscale Computation and Modeling of Microstructural Defects in Materials

11th US National Congress on Computational Mechanics 

July 25-29, 2011. Minneapolis, Minnesota

Minisymposium on Multiscale Computation and Modeling of Microstructural Defects in Materials (symposium 9.2)

This symposium aims to bring together researchers involved in the computation of properties of defects such as vacancies, dislocations, cracks, interfaces, surfaces and nano-clusters, using quantum-mechanical, atomistic and mesoscopic models. Focus areas include structure, energetics, nucleation and kinetics of defects, as well as interactions between defects, and their influence on material properties. Theoretical, computational and modeling advances as well as the application of existing methods to study various properties (including structural, electronic and optical) are in the scope of this symposium. The range of physical models spans quantum mechanics-based electronic-structure theories and atomistic/molecular dynamics using empirical potentials and continuum mesoscopic models, as well as simplified model systems. Computational techniques include concurrent multiscale methods, spatio-temporal coarse-graining, as well as methods to extract sub-grid models from fundamental theories.

Organizers:

Kaushik Dayal (Carnegie Mellon University)

Yashashree Kulkarni (University of Houston)

Vikram Gavini (University of Michigan)