Large-scale DFT calculations of multi-component glass systems (SiO2)0.70(Al2O3)0.13(XO)0.17 (X = Mg, Ca, Sr, Ba) : Accuracy of classical force fields

Article

Creator

Atsushi Tanaka ; Atsuki Saito ; Takashi Murata ; Ayako Nakata ; Tsuyoshi Miyazaki

Keyword

Multi-component glass, First-principles calculations, Large-scale DFT, Classical force fields, Molecular dynamics simulations

Date published

2023-11-25

Updated at

2024-03-05 16:30:21 +0900