Interatomic Potential for <i>x</i>Na<sub>2</sub>O-(1−<i>x</i>)SiO<sub>2</sub> Glasses

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  • YAMAMOTO Yuya
    Graduate School of Engineering, Muroran Institute of Technology
  • SAWAGUCHI Naoya
    Graduate School of Engineering, Muroran Institute of Technology
  • SASAKI Makoto
    Graduate School of Engineering, Muroran Institute of Technology Research Center for Environmentally Friendly Materials Engineering, Muroran Institute of Technology (27-1 Mizumoto, Muroran, Hokkaido 050-8585, Japan)

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  • <i>x</i>Na<sub>2</sub>O-(1−<i>x</i>) SiO<sub>2</sub> ガラスに適用する原子間相互作用の考察

Abstract

The interatomic potential for a wide composition range of sodium silicate glasses was proposed by first-principles calculation. Point charge was set for each glass composition on the basis of population analysis of the alkali silicate crystals by using the density functional theory. The potential parameters were obtained from the energy surface of the SiO2+ model by using the molecular orbital method. The molecular dynamics simulation using the new interatomic potential showed improved structures of sodium silicate glasses.

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