Novel Interatomic Potential Energy Function for Si, O Mixed Systems

Takanobu Watanabe, Hiroki Fujiwara, Hidekazu Noguchi, Tadatsugu Hoshino, Iwao Ohdomari

Research output: Contribution to journalArticle

127 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)366-369
Number of pages4
JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Volume38
Issue number4 PART 2
DOIs
Publication statusPublished - 1999 Apr 1

Keywords

  • Bond-softening function
  • Interatomic potential function
  • Molecular dynamics
  • SiO/Si interface
  • Stillinger-Weber potential

ASJC Scopus subject areas

  • Engineering(all)
  • Physics and Astronomy(all)

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