Interatomic potential for Si-O systems using Tersoff parameterization

Shinji Munetoh, Teruaki Motooka, Koji Moriguchi, Akira Shintani

    Research output: Contribution to journalArticlepeer-review

    313 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 languageEnglish
    Pages (from-to)334-339
    Number of pages6
    JournalComputational Materials Science
    Volume39
    Issue number2
    DOIs
    Publication statusPublished - 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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