Atomistic study of the anisotropic interaction between extended and point defects in crystalline silicon and its influence on Si self-interstitial diffusion

Abstract

In this work we propose a methodology to analyze the elastic energy interaction at the atomic level between Si self-interstitials and extended defects in crystalline Si. The representation of this energy in maps in 2D planes shows the anisotropic nature of the elastic interaction. This elastic energy maps can be used to understand diffusion trajectories of Si self-interstitials around extended defects obtained from classical molecular dynamics simulations. The combined analysis of these trajectories and the elastic energy maps shows preferential capture directions around extended defects.