Stability Analysis of fcc Crystal under Local Share Deformation by Molecular Dynamics

Abstract

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