9 records found.
First-principles Calculations of Optical Energy Loss Functions for 30 Compound and 5 Elemental Semiconductors
- Article
- Creator
-
Hiroshi Shinotsuka
;
Hideki Yoshikawa
;
Shigeo Tanuma
- 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
- Article
- Creator
-
Kai Hiyama
;
Tomoki Nakajima
;
Ryoji Sahara
;
Kyosuke Ueda
;
Takayuki Narushima
- 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
The contribution of Cr and Ni to hydrogen absorption energy in Fe-Cr-Ni austenitic systems: A first-principles study
- Article
- Creator
-
Junichiro Moriyama
;
Osamu Takakuwa
;
Masatake Yamaguchi
;
Yuhei Ogawa
;
Kaneaki Tsuzaki
- Keyword
- Austenitic alloy, First-principles calculation, Hydrogen, Absorption energy, Occupancy
- Date published
- 2023-11-11
- Updated at
- 2025-11-11 08:30:25 +0900
Structure Prediction of Metal Nanoparticles Using Wulff Theorem and First Principles Calculation
- Article
- Creator
-
Miyu ONISHI
;
Shota OHNO
;
Ayako NAKATA
;
Hiromi NAKAI
- 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
Grain boundary plasticity in Mg binary alloys by segregation of p-block element
- Article
- Creator
-
Hidetoshi Somekawa
;
Tomohito Tsuru
;
Alok Singh
- Keyword
- Magnesium alloy, Grain boundary segregation, First-principles calculation, Deformation mechanism
- Date published
- 2024-01-01
- Updated at
- 2024-10-25 10:02:38 +0900
Role of atypical temperature-responsive lattice thermal transport on the thermoelectric properties of antiperovskites Mg3XN (X = P, As, Sb, Bi)
- Article
- Creator
-
Jincheng Yue
;
Yanhui Liu
;
Wenling Ren
;
Shuyao Lin
;
Chen Shen
;
Harish Kumar Singh
;
Tian Cui
;
Terumasa Tadano
;
Hongbin Zhang
- 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
Interfacial charge transfer and electronic structure of diamond/c-BN heterointerface
- Article
- Creator
-
Suna Jia
;
Shiyang Fu
;
Yaning Liu
;
Nan Gao
;
Hongdong Li
;
Meiyong Liao
- Keyword
- Diamond, First-principles calculation
- Date published
- 2022-12-07
- Updated at
- 2024-01-05 22:14:02 +0900
TOAST: Template Oriented Atomic Simulation Toolkit
- Dataset
- Creator
-
XU, Yibin
;
ARAI, Masao
- Keyword
- CompES-X, toolkit, First-principles calculation, atomic simulation
- Date published
- 2020-11-20
- Updated at
- 2022-10-03 01:26:50 +0900
Examples of SQS (special quasirandom structure) models for arbitrary binary bcc (body centered cubic) and hcp (hexagonal close packed) structures
- Dataset
- Creator
-
SAHARA, Ryoji
- 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