Interaction of Point Defects With Grain Boundaries

Molecular Dynamics simulation have been the foremost tool to achieve theoretical understanding and predictions of kinetic and thermally driven phenomena. In this regard, the molecular dynamics simulation technique with semi-empirical and many-body interaction potentials based on embedded-atom method developed by Daw and Baskes are used to calculate some low index (111), (311), and (210) twin-boundaries in Au at various temperatures.Interactions of single-, di- and tri-vacancy with twin interfaces at 300 K are calculated. Vacancy clusters are also checked on mirror and off-mirror sites.