Journal of Computer Chemistry, Japan [No.2015-0036] Published online by J-STAGE<Title:> xNa2O-(1-x) SiO2 ガラスに適用する原子間相互作用の考察
<Author(s):> 山本 優也, 澤口 , 佐々木 眞
<Corresponding author E-Mill:> 14042074(at)mmm.muroran-it.ac.jp<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.
<Keywords:> Molecular dynamics, Interatomic potential, First-principles calculation, Sodium silicate glasses, Glass structure
<URL:> https://www.jstage.jst.go.jp/article/jccj/14/3/14_2015-0036/_article/-char/ja/