OS0118-165 First-principle study of the MG {10-12}<10-1-1> deformation twinning mechanism & coarse-grained modelling analysis of critical necessary stress of twinning deformation activation

Abstract

We computed atomistic pathways of deformation twinning with First-principles calculation, and quantified the pathways by two variables: strain γ, and shuffling I which describes non-affme displacements of the internal degrees of freedom. We also computed activation energy of twin boundary nucleation and migration. Based on these activation energies, we constructed coarse grained kinetic Monte Carlo model. With this model, we computed the critical necessary stress of twinning deformation activation and its temperature dependency.