Modeling solid-state chemistry: Interatomic potentials for multicomponent systems

Abstract

A general form is proposed for an empirical interatomic potential for multicomponent systems. This form interpolates between potentials for the respective elements to treat heteronuclear bonds. The approach is applied to C-Si and Si-Ge systems. In particular, the properties of SiC and its defects are well described. © 1989 The American Physical Society.