Molecular-dynamics analysis of the structural properties of silica during cooling

Byoung Min Lee, Shinji Munetoh, Teruaki Motooka, Yeo Wan Yun, Kyu Mann Lee

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    2 Citations (Scopus)

    Abstract

    The structural properties of SiO2 liquid during cooling have been investigated by molecular dynamics simulations. The interatomic forces acting on the particles are calculated by the modified Tersoff potential parameters. The glass transition temperature and structural properties of the resulting SiO2 system at various temperatures have been investigated. The fivefold coordinations of Si and threefold coordinations of O atoms were observed, and the coordination defects of system decrease with decreasing temperature up to 17% at 300 K. The self-diffusion coefficients for Si and O atoms drop to almost zero below 3000 K. The structures were distorted at high temperatures, but very stable atomic network persisted up to high temperature in the liquid state.

    Original languageEnglish
    Title of host publicationTheory, Modeling and Numerical Simulation of Multi-Physics Materials Behavior
    EditorsVeena Tikare, Graeme E. Murch, Frederic Soisson, Jeung Ku Kang
    PublisherTrans Tech Publications Ltd
    Pages101-106
    Number of pages6
    ISBN (Print)9783908451563
    DOIs
    Publication statusPublished - 2008
    EventSymposium on Theory, Modeling and Numerical Simulation of Multiphysics Behavior, 2007 - Boston, United States
    Duration: Nov 26 2007Nov 30 2007

    Publication series

    NameSolid State Phenomena
    Volume139
    ISSN (Print)1012-0394
    ISSN (Electronic)1662-9779

    Other

    OtherSymposium on Theory, Modeling and Numerical Simulation of Multiphysics Behavior, 2007
    Country/TerritoryUnited States
    CityBoston
    Period11/26/0711/30/07

    All Science Journal Classification (ASJC) codes

    • Atomic and Molecular Physics, and Optics
    • Materials Science(all)
    • Condensed Matter Physics

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