Overdamped langevin dynamics simulations of grain boundary motion

摘要

Macroscopic properties of structural materials are strongly dependent on their microstructure. However, the modeling of their evolution is a complex task because of the mechanisms involved such as plasticity, recrystallization, and phase transformations, which are common processes taking place in metallic alloys. This complexity led to a growing interest in atomistic simulations formulated without any auxiliary hypotheses beyond the choice of interatomic potential. In this context, we propose here a model based on an overdamped stochastic evolution of particles interacting through inter-atomic forces. The model settles to the correct thermal equilibrium distribution in canonical and grand-canonical ensembles and is used to study the grain boundary migration. Finally, a comparison of our results with those obtained by molecular dynamics shows that our approach reproduces the complex atomic-scale dynamics of grain boundary migration correctly.