Index Catalog // MDR

Start Over

Filtering by: Author Takashi Murata Journal Journal of Non-Crystalline Solids Type of work Publication Keyword First-principles calculations Keyword Large-scale DFT

1. 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

1. 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

Limit your search

Type of work

Keyword

Language

Publisher

Resource type

Visibility

Rights Statement Sim

Author

Funder

Journal

Search Constraints

Search Results

1. 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

Limit your search