3 件のレコードが見つかりました。
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
- ジャーナル論文
- 著者
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;Atsushi Tanaka (author) (この著者で検索);Atsuki Saito (author) (この著者で検索);Takashi Murata (author) (この著者で検索)Ayako Nakata (author) (この著者で検索)National Institute for Materials Science
;
Tsuyoshi Miyazaki (author) (この著者で検索)National Institute for Materials Science
- キーワード
- Multi-component glass, First-principles calculations, Large-scale DFT, Classical force fields, Molecular dynamics simulations
- 刊行年月日
- 2023-11-25
- 更新時刻
- 2024-03-05 16:30:21 +0900
Valence electron concentration-dependent stability of L1, D023, and D022 ordered phases in high-entropy alloys
- ジャーナル論文
- 著者
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;Hiroshi Mizuseki (author) (この著者で検索)Ryoji Sahara (author) (この著者で検索)National Institute for Materials Science
;
Kenta Hongo (author) (この著者で検索)
https://orcid.org/0000-0002-2580-0907
(unauthenticated)
National Institute for Materials Science
- キーワード
- Semi-ordered atomic arrangements, Multicomponent alloys, Multi-principal element alloys, Order–disorder competition, First-principles calculations
- 刊行年月日
- 2025-07-23
- 更新時刻
- 2025-12-24 16:16:53 +0900
Stability of Correlated Insulating States in Molecular Conductors from First-Principles Calculation
- ジャーナル論文
- 著者
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Takao Tsumuraya (author) (この著者で検索)
https://orcid.org/0000-0001-9063-9278
(unauthenticated)
;
Tsuyoshi Miyazaki (author) (この著者で検索)
;
Hitoshi Seo (author) (この著者で検索)
- キーワード
- First-principles calculations, Density Functional Theory, Molecular Conductors, Strongly Correlated Systems
- 刊行年月日
- 2024-12-15
- 更新時刻
- 2024-11-21 16:30:38 +0900