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Filtering by: Journal Journal of Non-Crystalline Solids Type of work Publication Keyword Classical force fields Keyword First-principles calculations Language English

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

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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

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