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.