Novel Interatomic Potential Energy Function for Si, O Mixed Systems

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

*この研究の対応する著者

研究成果: Article査読

133 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)366-369
ページ数4
ジャーナルJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
38
4 PART 2
DOI
出版ステータスPublished - 1999 4月 1

ASJC Scopus subject areas

  • 工学(全般)
  • 物理学および天文学(全般)

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