キーワード: First-principles calculation
全ての絞り込みを解除

7 件のレコードが見つかりました。 1件目から7件目まで表示します。

全ての絞り込みを解除
s41524-026-02013-0.pdf
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
Enda Xiao (author) (この著者で検索)
ORCID ; ORCID SAMURAI
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
23_2024-0023.pdf
Structure Prediction of Metal Nanoparticles Using Wulff Theorem and First Principles Calculation
ジャーナル論文
著者
Miyu ONISHI (author) (この著者で検索)
;
Shota OHNO (author) (この著者で検索)
; ORCID SAMURAI ;
Hiromi NAKAI (author) (この著者で検索)
キーワード
Metal nanoparticle, Wulff construction, First-principles calculation, Surface energy, Plane index
刊行年月日
2024-10-17
更新時刻
2024-12-10 16:54:11 +0900
manuscript.pdf
Interfacial charge transfer and electronic structure of diamond/c-BN heterointerface
ジャーナル論文
著者
Suna Jia (author) (この著者で検索)
;
Shiyang Fu (author) (この著者で検索)
;
Yaning Liu (author) (この著者で検索)
;
Nan Gao (author) (この著者で検索)
;
Hongdong Li (author) (この著者で検索)
; ORCID SAMURAI
キーワード
Diamond, First-principles calculation
刊行年月日
2022-12-07
更新時刻
2024-01-05 22:14:02 +0900
2021_Shinotsuka_eJSSNT19_70.pdf
First-principles Calculations of Optical Energy Loss Functions for 30 Compound and 5 Elemental Semiconductors
ジャーナル論文
著者
Hiroshi Shinotsuka (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Hideki Yoshikawa (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Shigeo Tanuma (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI
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
JAlloysCompd1042(2025)183927.pdf
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
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
ORCID SAMURAI ;
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
Dataset
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
ORCID SAMURAI
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
Main.pdf
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
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
ORCID SAMURAI ;
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
絞り込み