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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

Description/Abstract:

Although molecular dynamics (MD) simulation is a powerful tool for investigating the atomic-scale structures of complex materials, severa...

Keyword:

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

Resource Type:

Article

Author:

Atsushi Tanaka, Atsuki Saito, Takashi Murata, Ayako Nakata, and Tsuyoshi Miyazaki

Journal:

Journal of Non-Crystalline Solids

Date Uploaded:

05/03/2024
First-principles study of the reconstruction of MgM2O4 (M = Mn, Fe, Co) spinel surface

Description/Abstract:

MgM2O4 (M = Mn, Fe, Co) spinels, which transform into rock-salt phases on Mg incorporation, are attractive cathode materials for future M...

Keyword:

Cathode, First-principles calculations, Mg-battery, Spinel Surface, and Surface reconstruction

Resource Type:

Article

Author:

Tomoaki Kaneko, Yui Fujihara, Hiroaki Kobayashi, and Keitaro Sodeyama

Date Uploaded:

01/02/2023

Date Modified:

20/03/2024