Interaction of Point Defects With Grain Boundaries - Khan, Babar Shahzad;Hayat, Sardar Sikandar
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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.

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Produktbeschreibung
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.
Autorenporträt
Babar Shahzad Khan, PhD (Physics) from Central China Normal University, Wuhan China in 2015. M.Phil. (Physics) from Hazara University, Mansehra, Pakistan.