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Classical force fields
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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
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Keyword
Classical force fields
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1
First-principles calculations
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Large-scale DFT
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Molecular dynamics simulations
1
Multi-component glass
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Language
English
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Elsevier BV
1
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Rights Statement Sim
Creative Commons BY Attribution 4.0 International
1
Author
Atsuki Saito
1
Atsushi Tanaka
1
Ayako Nakata
1
Takashi Murata
1
Tsuyoshi Miyazaki
1
Funder
JASRI
1
MEXT, Japan and JSPS Grant-in-Aid
1
Journal
Journal of Non-Crystalline Solids
1