Stability Analysis of FCC Crystal under Local Shear Deformation by Molecular Dynamics

English version of the paper published in “Journal of the Society of Materials Science, Japan, 60 (1) : 71-78 (2011)”

Abstract

We propose a framework that can be used to study the local thermodynamic stability of materials at finite temperatures, by reconstructing the free energy surface based on metadynamics, constrained molecular dynamics, and local atomic deformation tensor analysis methods. We apply the proposed framework to FCC embedded-atom Cu models and estimate the activation energies, volumes, and critical local deformation tensor for a stacking-fault nucleation event in a Cu single crystal.