Interatomic potential for Si-O systems using Tersoff parameterization

Shinji Munetoh, Teruaki Motooka, Koji Moriguchi, Akira Shintani

研究成果: ジャーナルへの寄稿記事

221 引用 (Scopus)

抄録

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.

元の言語英語
ページ(範囲)334-339
ページ数6
ジャーナルComputational Materials Science
39
発行部数2
DOI
出版物ステータス出版済み - 4 1 2007

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Interatomic Potential
SiO2
Parameterization
parameterization
Ab Initio Calculations
Glass
Molecular dynamics
Structural properties
glass
Structural Properties
Molecular Dynamics Simulation
molecular dynamics
Rapid quenching
Quartz
Computer simulation
Experimental Data
Polymorphism
radial distribution
Radial Distribution Function
Silicon Dioxide

All Science Journal Classification (ASJC) codes

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

これを引用

Interatomic potential for Si-O systems using Tersoff parameterization. / Munetoh, Shinji; Motooka, Teruaki; Moriguchi, Koji; Shintani, Akira.

:: Computational Materials Science, 巻 39, 番号 2, 01.04.2007, p. 334-339.

研究成果: ジャーナルへの寄稿記事

Munetoh, Shinji ; Motooka, Teruaki ; Moriguchi, Koji ; Shintani, Akira. / Interatomic potential for Si-O systems using Tersoff parameterization. :: Computational Materials Science. 2007 ; 巻 39, 番号 2. pp. 334-339.
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