Stability Analysis of fcc Crystal under Local Share Deformation by Molecular Dynamics
Hiroki USHIDA, Shigenobu OGATA and Hajime KIMIZUKA
Abstract:We newly propose a framework which can study local thermodynamic stability of materials at finite temperature by reconstructing free energy surface based on metadynamics, constraint molecular dynamics and local atomic deformation tensor analysis methods. Proposed framework is applied to fcc single crystal embedded atom copper models, and then we estimate activation energies and volumes and critical local deformation tensor values for the stacking fault nucleation event in the copper single crystal. Key Words:Molecular dynamics, Local thermodynamic stability, Local deformation tensor,Metadynamics, Copper, Stacking fault