Overdamped langevin dynamics simulations of grain boundary motion

Materials Theory

Oguz Umut Salman¹  Brigitte Bacroix¹  Carolina Baruffi²  Yann Le Bouar²  Alphonse Finel² 

[1] CNRS, LSPM UPR3407, Université Paris 13, Sorbonne Paris Cité;Laboratoire d’Etude des Microstructures, ONERA, CNRS, Université Paris-Saclay;

关键词: Stochastic dynamics;    Atomistic modelling;    Crystalline materials;    Grain boundary migration;   

DOI  :  10.1186/s41313-019-0016-1

来源: DOAJ

【 摘 要 】

Abstract 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.

【 授权许可】

Unknown