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

Journal article

Creator

Atsushi Tanaka (author) (Search by this author)

Atsushi Tanaka ;

Atsuki Saito (author) (Search by this author)

Atsuki Saito ;

Takashi Murata (author) (Search by this author)

Takashi Murata ;

Ayako Nakata (author) (Search by this author)

https://orcid.org/0000-0002-3311-6283

National Institute for Materials Science

NIMS Researchers Directory SAMURAI

Ayako Nakata ;

Tsuyoshi Miyazaki (author) (Search by this author)

https://orcid.org/0000-0003-3534-4404

National Institute for Materials Science

NIMS Researchers Directory SAMURAI

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