Novel Interatomic Potential Energy Function for Si, O Mixed Systems

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

doi:10.1143/jjap.38.l366

Novel Interatomic Potential Energy Function for Si, O Mixed Systems

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

基幹理工学部

研究成果: Article › 査読

128 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
巻	38
号	4 PART 2
DOI	https://doi.org/10.1143/jjap.38.l366
出版ステータス	Published - 1999 4 1

ASJC Scopus subject areas

Engineering(all)
Physics and Astronomy(all)

文献へのアクセス

10.1143/jjap.38.l366

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引用スタイル

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AU - Ohdomari, Iwao

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KW - Molecular dynamics

KW - SiO/Si interface

KW - Stillinger-Weber potential

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