A novel interatomic potential energy function is proposed for condensed systems composed of silicon and oxygen atoms, from SiO2 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 SiO2/Si interface structures on average workstation computers.
|ジャーナル||Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers|
|号||4 PART 2|
|出版ステータス||Published - 1999 4 1|
ASJC Scopus subject areas
- Physics and Astronomy(all)