<Title:> Interatomic Potential Model for Molecular Dynamics Simulation of Lithium Borate Melts/Glasses
<Author(s):> Naoya SAWAGUCHI, Kakeru YAMAGUCHI, Makoto SASAKI, Katsuyuki KAWAMURA
<Corresponding author E-Mill:> nasawa(at)mmm.muroran-it.ac.jp
<Abstract:> An improved interatomic potential model was proposed for molecular dynamics simulations of lithium borate melt/glass systems. Charge of ion was reconsidered and a new composition dependent ionic charge model was suggested. A new three-body potential model controlling B-O-B angles was also proposed. The three-body term functioned to avoid square network ring consisted of B-O bonds, without preventing the change of boron coordination number between three and four. The edge-shared tetrahedra of four-coordination boron observed in the previous simulation were cleared by applying this three-body potential model.
<Keywords:> Molecular dynamics, Lithium borate, Glass, Three-body potential, Partial ionic charge model
<URL:> https://www.jstage.jst.go.jp/article/jccj/advpub/0/advpub_2015-0017/_article/-char/ja/
