Interatomic potential for Si-O systems using Tersoff parameterization

Shinji Munetoh; Teruaki Motooka; Koji Moriguchi; Akira Shintani

doi:10.1016/j.commatsci.2006.06.010

Interatomic potential for Si-O systems using Tersoff parameterization

Shinji Munetoh, Teruaki Motooka, Koji Moriguchi, Akira Shintani

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344 Citations (Scopus)

Abstract

A parameter set for Tersoff potential has been developed to investigate the structural properties of Si-O systems. The potential parameters have been determined based on ab initio calculations of small molecules and the experimental data of α-quartz. The structural properties of various silica polymorphs calculated by using the new potential were in good agreement with their experimental data and ab initio calculation results. Furthermore, we have prepared SiO₂ glass using molecular dynamics (MD) simulations by rapid quenching of melted SiO₂. The radial distribution function and phonon density of states of SiO₂ glass generated by MD simulation were in excellent agreement with those of SiO₂ glass obtained experimentally.

Original language	English
Pages (from-to)	334-339
Number of pages	6
Journal	Computational Materials Science
Volume	39
Issue number	2
DOIs	https://doi.org/10.1016/j.commatsci.2006.06.010
Publication status	Published - Apr 1 2007

All Science Journal Classification (ASJC) codes

Computer Science(all)
Chemistry(all)
Materials Science(all)
Mechanics of Materials
Physics and Astronomy(all)
Computational Mathematics

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10.1016/j.commatsci.2006.06.010

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title = "Interatomic potential for Si-O systems using Tersoff parameterization",

abstract = "A parameter set for Tersoff potential has been developed to investigate the structural properties of Si-O systems. The potential parameters have been determined based on ab initio calculations of small molecules and the experimental data of α-quartz. The structural properties of various silica polymorphs calculated by using the new potential were in good agreement with their experimental data and ab initio calculation results. Furthermore, we have prepared SiO2 glass using molecular dynamics (MD) simulations by rapid quenching of melted SiO2. The radial distribution function and phonon density of states of SiO2 glass generated by MD simulation were in excellent agreement with those of SiO2 glass obtained experimentally.",

author = "Shinji Munetoh and Teruaki Motooka and Koji Moriguchi and Akira Shintani",

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AU - Munetoh, Shinji

AU - Motooka, Teruaki

AU - Moriguchi, Koji

AU - Shintani, Akira

PY - 2007/4/1

Y1 - 2007/4/1

N2 - A parameter set for Tersoff potential has been developed to investigate the structural properties of Si-O systems. The potential parameters have been determined based on ab initio calculations of small molecules and the experimental data of α-quartz. The structural properties of various silica polymorphs calculated by using the new potential were in good agreement with their experimental data and ab initio calculation results. Furthermore, we have prepared SiO2 glass using molecular dynamics (MD) simulations by rapid quenching of melted SiO2. The radial distribution function and phonon density of states of SiO2 glass generated by MD simulation were in excellent agreement with those of SiO2 glass obtained experimentally.

AB - A parameter set for Tersoff potential has been developed to investigate the structural properties of Si-O systems. The potential parameters have been determined based on ab initio calculations of small molecules and the experimental data of α-quartz. The structural properties of various silica polymorphs calculated by using the new potential were in good agreement with their experimental data and ab initio calculation results. Furthermore, we have prepared SiO2 glass using molecular dynamics (MD) simulations by rapid quenching of melted SiO2. The radial distribution function and phonon density of states of SiO2 glass generated by MD simulation were in excellent agreement with those of SiO2 glass obtained experimentally.

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EP - 339

JO - Computational Materials Science

JF - Computational Materials Science

IS - 2

ER -

Interatomic potential for Si-O systems using Tersoff parameterization

Abstract

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