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

^*Corresponding author for this work

School of Fundamental Science and Engineering

Research output: Contribution to journal › Article › peer-review

138 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 language	English
Pages (from-to)	366-369
Number of pages	4
Journal	Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Volume	38
Issue number	4 PART 2
DOIs	https://doi.org/10.1143/jjap.38.l366
Publication status	Published - 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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10.1143/jjap.38.l366

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title = "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 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.",

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T1 - Novel Interatomic Potential Energy Function for Si, O Mixed Systems

AU - Watanabe, Takanobu

AU - Fujiwara, Hiroki

AU - Noguchi, Hidekazu

AU - Hoshino, Tadatsugu

AU - Ohdomari, Iwao

PY - 1999/4/1

Y1 - 1999/4/1

N2 - 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.

AB - 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.

KW - Bond-softening function

KW - Interatomic potential function

KW - Molecular dynamics

KW - SiO/Si interface

KW - Stillinger-Weber potential

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JO - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes

JF - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes

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Novel Interatomic Potential Energy Function for Si, O Mixed Systems

Abstract

Keywords

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