Elastic fields of interacting point defects within an ultra-thin fcc film bonded to a rigid substrate

Abstract

Certain physical and mechanical phenomena within ultra-thin face-centered cubic (fcc) films containing common types of interacting point defects are addressed. An atomic-scale lattice statics in conjunction with many-body interatomic potentials suitable for binary systems is conducted to analyze the effects of the depth on the: (1) formation energy and layer-by-layer displacements due to the presence of vacancy-octahedral self-interstitial atom (OSIA) ensemble, and (2) elastic fields as well as the free surface shape in the case of vacancy-dopant interaction. Moreover, the effects of the inter-defect spacing for various depths are also examined. To ensure reasonable accuracy and numerical convergence, the atomic interaction up to the second-nearest neighbor is considered.