Novel Interatomic Potential Energy Function for Si, O Mixed Systems

Abstract

A novel interatomic potential energy function is proposed for condensed systems composed of silicon and oxygen atoms, from SiO 2 to Si crystal. The potential function is an extension of the Stillinger-Weber potential, which was originally designed for pure Si systems. All parameters in the potential function were determined based on ab initio molecular orbital calculations of small clusters. Without any adjustment to empirical data, the order of stability of five silica polymorphs is correctly reproduced. This potential realizes a large-scale modeling of SiO 2 /Si interface structures on average workstation computers.