Input and Output Data for "Quartic Anharmonicity of Rattlers and Its Effect on Lattice Thermal Conductivity of Clathrates from First Principles"
- データセット
- 著者
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;Terumasa Tadano (author) (この著者で検索)Shinji Tsuneyuki (author) (この著者で検索)
- キーワード
- Clathrates, First-principles calculation, Phonon, Lattice thermal conductivity
- 刊行年月日
- 2018-03-07
- 更新時刻
- 2026-08-19 16:57:17 +0900
Database and deep-learning scalability of anharmonic phonon properties by automated brute-force first-principles calculations
- ジャーナル論文
- 著者
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;Masato Ohnishi (author) (この著者で検索);Tianqi Deng (author) (この著者で検索);Pol Torres (author) (この著者で検索);Zhihao Xu (author) (この著者で検索)Terumasa Tadano (author) (この著者で検索)
;
;Haoming Zhang (author) (この著者で検索);Wei Nong (author) (この著者で検索);Masatoshi Hanai (author) (この著者で検索);Zeyu Wang (author) (この著者で検索);Michimasa Morita (author) (この著者で検索);Zhiting Tian (author) (この著者で検索);Ming Hu (author) (この著者で検索);Xiulin Ruan (author) (この著者で検索);Ryo Yoshida (author) (この著者で検索);Toyotaro Suzumura (author) (この著者で検索);Lucas Lindsay (author) (この著者で検索);Alan J. H. McGaughey (author) (この著者で検索);Tengfei Luo (author) (この著者で検索);Kedar Hippalgaonkar (author) (この著者で検索)Junichiro Shiomi (author) (この著者で検索) - キーワード
- Thermal conductivity, Phonon, First-principles calculation
- 刊行年月日
- 2026-04-13
- 更新時刻
- 2026-05-12 08:46:56 +0900
Role of atypical temperature-responsive lattice thermal transport on the thermoelectric properties of antiperovskites Mg3XN (X = P, As, Sb, Bi)
- ジャーナル論文
- 著者
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;Jincheng Yue (author) (この著者で検索);Yanhui Liu (author) (この著者で検索);Wenling Ren (author) (この著者で検索);Shuyao Lin (author) (この著者で検索);Chen Shen (author) (この著者で検索);Harish Kumar Singh (author) (この著者で検索);Tian Cui (author) (この著者で検索)Terumasa Tadano (author) (この著者で検索)National Institute for Materials Science
;
Hongbin Zhang (author) (この著者で検索)
- キーワード
- Antiperovskite, First-principles calculation, Four-phonon scattering, Self-consistent phonon theory, Thermoelectric properties, Anharmonicity
- 刊行年月日
- 2024-01-25
- 更新時刻
- 2026-01-24 12:30:21 +0900
Accurate screening of functional materials with machine-learning potential and transfer-learned regressions: Heusler alloy benchmark
- ジャーナル論文
- 著者
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Enda Xiao (author) (この著者で検索)
https://orcid.org/0000-0002-4372-1575
(unauthenticated)
;
Terumasa Tadano (author) (この著者で検索)
- キーワード
- Heusler alloys, Machine-learning potential, Transfer learning, First-principles calculation, Curie temperature, Magnetic anisotropy energy
- 刊行年月日
- 2026-02-19
- 更新時刻
- 2026-03-30 13:06:06 +0900
Effect of Ni and Fe content on the plastic deformation behavior of Co–Cr–Fe–Ni–Mo alloys: A combined computational and experimental study
- ジャーナル論文
- 著者
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;Kai Hiyama (author) (この著者で検索);Tomoki Nakajima (author) (この著者で検索)Ryoji Sahara (author) (この著者で検索)National Institute for Materials Science
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;Kyosuke Ueda (author) (この著者で検索)Takayuki Narushima (author) (この著者で検索)
- キーワード
- Co–Cr alloy, High entropy alloy, Biomedical, Stacking fault energy, First-principles calculation, Special quasi-random structure, Mechanical properties
- 刊行年月日
- 2025-09-22
- 更新時刻
- 2025-12-02 12:30:12 +0900
Examples of SQS (special quasirandom structure) models for arbitrary binary bcc (body centered cubic) and hcp (hexagonal close packed) structures
- データセット
- 著者
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SAHARA, Ryoji (author) (この著者で検索)
- キーワード
- Sommerfeld model, quasi-harmonic vibrational contribution, First-principles calculation, Debye model, titanium alloys
- 刊行年月日
- 2020-10-15
- 更新時刻
- 2024-01-05 22:12:16 +0900
Grain boundary plasticity in Mg binary alloys by segregation of p-block element
- ジャーナル論文
- 著者
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Hidetoshi Somekawa (author) (この著者で検索)National Institute for Materials Science
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;Tomohito Tsuru (author) (この著者で検索)Alok Singh (author) (この著者で検索)National Institute for Materials Science
- キーワード
- Magnesium alloy, Grain boundary segregation, First-principles calculation, Deformation mechanism
- 刊行年月日
- 2024-01-01
- 更新時刻
- 2024-10-25 10:02:38 +0900
First-principles Calculations of Optical Energy Loss Functions for 30 Compound and 5 Elemental Semiconductors
- ジャーナル論文
- 著者
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Hiroshi Shinotsuka (author) (この著者で検索)National Institute for Materials Science
;
Hideki Yoshikawa (author) (この著者で検索)National Institute for Materials Science
;
Shigeo Tanuma (author) (この著者で検索)National Institute for Materials Science
- キーワード
- Energy loss function, Optical constant, First-principles calculation, Compound semiconductor, Inelastic mean free paths
- 刊行年月日
- 2021-07-15
- 更新時刻
- 2026-02-04 12:30:04 +0900
First-principles prediction of supported metal nanoparticle structures based on Wulff–Winterbottom construction
- ジャーナル論文
- 著者
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;Miyu Onishi (author) (この著者で検索);Ayako Nakata (author) (この著者で検索)Hiromi Nakai (author) (この著者で検索)
- キーワード
- Metal nanoparticles, First-principles calculation, Wulff construction, Winterbottom construction, Surface energy
- 刊行年月日
- 2026-07-02
- 更新時刻
- 2026-07-09 08:30:12 +0900