7 records found. Displaying records 1 to 7.
Accurate screening of functional materials with machine-learning potential and transfer-learned regressions: Heusler alloy benchmark
- Journal article
- Creator
-
Enda Xiao (author) (Search by this author)
https://orcid.org/0000-0002-4372-1575
(unauthenticated)
;
Terumasa Tadano (author) (Search by this author)
- Keyword
- Heusler alloys, Machine-learning potential, Transfer learning, First-principles calculation, Curie temperature, Magnetic anisotropy energy
- Date published
- 2026-02-19
- Updated at
- 2026-03-30 13:06:06 +0900
Structure Prediction of Metal Nanoparticles Using Wulff Theorem and First Principles Calculation
- Journal article
- Creator
-
;Miyu ONISHI (author) (Search by this author);Shota OHNO (author) (Search by this author)Ayako NAKATA (author) (Search by this author)
;
Hiromi NAKAI (author) (Search by this author)
- Keyword
- Metal nanoparticle, Wulff construction, First-principles calculation, Surface energy, Plane index
- Date published
- 2024-10-17
- Updated at
- 2024-12-10 16:54:11 +0900
Interfacial charge transfer and electronic structure of diamond/c-BN heterointerface
- Journal article
- Creator
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;Suna Jia (author) (Search by this author);Shiyang Fu (author) (Search by this author);Yaning Liu (author) (Search by this author);Nan Gao (author) (Search by this author);Hongdong Li (author) (Search by this author)Meiyong Liao (author) (Search by this author)
- Keyword
- Diamond, First-principles calculation
- Date published
- 2022-12-07
- Updated at
- 2024-01-05 22:14:02 +0900
First-principles Calculations of Optical Energy Loss Functions for 30 Compound and 5 Elemental Semiconductors
- Journal article
- Creator
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Hiroshi Shinotsuka (author) (Search by this author)National Institute for Materials Science
;
Hideki Yoshikawa (author) (Search by this author)National Institute for Materials Science
;
Shigeo Tanuma (author) (Search by this author)National Institute for Materials Science
- Keyword
- Energy loss function, Optical constant, First-principles calculation, Compound semiconductor, Inelastic mean free paths
- Date published
- 2021-07-15
- Updated at
- 2026-02-04 12:30:04 +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
- Journal article
- Creator
-
;Kai Hiyama (author) (Search by this author);Tomoki Nakajima (author) (Search by this author)Ryoji Sahara (author) (Search by this author)National Institute for Materials Science
;
;Kyosuke Ueda (author) (Search by this author)Takayuki Narushima (author) (Search by this author)
- Keyword
- Co–Cr alloy, High entropy alloy, Biomedical, Stacking fault energy, First-principles calculation, Special quasi-random structure, Mechanical properties
- Date published
- 2025-09-22
- Updated at
- 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
- Dataset
- Creator
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SAHARA, Ryoji (author) (Search by this author)
- Keyword
- Sommerfeld model, quasi-harmonic vibrational contribution, First-principles calculation, Debye model, titanium alloys
- Date published
- 2020-10-15
- Updated at
- 2024-01-05 22:12:16 +0900
Role of atypical temperature-responsive lattice thermal transport on the thermoelectric properties of antiperovskites Mg3XN (X = P, As, Sb, Bi)
- Journal article
- Creator
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;Jincheng Yue (author) (Search by this author);Yanhui Liu (author) (Search by this author);Wenling Ren (author) (Search by this author);Shuyao Lin (author) (Search by this author);Chen Shen (author) (Search by this author);Harish Kumar Singh (author) (Search by this author);Tian Cui (author) (Search by this author)Terumasa Tadano (author) (Search by this author)National Institute for Materials Science
;
Hongbin Zhang (author) (Search by this author)
- Keyword
- Antiperovskite, First-principles calculation, Four-phonon scattering, Self-consistent phonon theory, Thermoelectric properties, Anharmonicity
- Date published
- 2024-01-25
- Updated at
- 2026-01-24 12:30:21 +0900