|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Thermodynamics and Kinetics
||Simulation of Grain Boundary Migration and Phase Transformation in Metals with Overdamped Langevin Dynamics
||Carolina Baruffi, Alphonse Finel, Oguz Umut Salman, Brigitte Bacroix
|On-Site Speaker (Planned)
Macroscopic properties of structural materials are strongly dependent on their microstructure and on its evolution. The high complexity of the phenomena involved leads to a growing interest in atomistic simulations. In this context, in order to access diffusion timescale, we propose an atomistic model where an overdamped Langevin dynamics is used to describe the evolution of atom positions. A rescaling of atom coordinates allows us to perform simulations in the (NPT) ensemble, controlling temperature and the stress tensor.
The method has been tested in the context of curvature-induced grain boundary migration. The possible coupling effect between perpendicular motion of grain boundaries and grain rotation has been studied. Comparisons with results obtained by Molecular Dynamics have been made to validate our method. Our future perspectives consist in applying the model in the field of phase transformations in Titanium and Titanium alloys.
||Planned: Supplemental Proceedings volume