Overdamped langevin dynamics simulations of grain boundary motion - Archive ouverte HAL Access content directly
Journal Articles Materials Theory Year : 2019

Overdamped langevin dynamics simulations of grain boundary motion


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.
Fichier principal
Vignette du fichier
s41313-019-0016-1 (1).pdf (9.12 Mo) Télécharger le fichier
Origin : Explicit agreement for this submission

Dates and versions

hal-02142047 , version 1 (28-05-2019)



Carolina Baruffi, Alphonse Finel, Yann Le Bouar, Brigitte Bacroix, Oguz Umut Salman. Overdamped langevin dynamics simulations of grain boundary motion. Materials Theory, 2019, 3, 26 p. ⟨10.1186/s41313-019-0016-1⟩. ⟨hal-02142047⟩
58 View
31 Download



Gmail Facebook Twitter LinkedIn More