Interatomic Potential for xLi2O-(1−x)SiO2 Crystals

Yuya YAMAMOTO; Naoya SAWAGUCHI; Makoto SASAKI

doi:10.2477/jccj.2014-0026

Letters (Selected Paper)

Interatomic Potential for xLi₂O-(1−x)SiO₂ Crystals

Yuya YAMAMOTO, Naoya SAWAGUCHI, Makoto SASAKI

Author information

Keywords: Molecular dynamics, Density functional theory, Lithium silicates, Interatomic potential models, CASTEP

JOURNAL FREE ACCESS

2014 Volume 13 Issue 3 Pages 173-174

DOI https://doi.org/10.2477/jccj.2014-0026

Details

Abstract

Ionic charges of lithium silicates for molecular dynamics simulations were calculated by using density functional theory calculations. The reproducibility of simulated crystal structures were improved compared to that of previous works. The results suggest that the alkali ionic charge should be according to the A₂O/SiO₂ ratio because of difference of the bond nature.

Corresponding author

Register with J-STAGE for free!