10th US National Congress on Computational Mechanics

July 16-19, 2009. Columbus, Ohio

Minisymposium on Multi-scale computation and modeling of defects in materials

(Symposium 2.2.6)

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:

Yashashree Kulkarni, University of California

Vikram Gavini, University of Michigan
Kaushik Dayal, Carnegie Mellon University