7 records found.
Hydrogen embrittlement in Al–Zn–Mg alloys: Semispontaneous decohesion of precipitates
- Article
- Creator
-
Kazuyuki Shimizu
;
Hiroyuki Toda
;
Kyosuke Hirayama
;
Hiro Fujihara
;
Tomohito Tsuru
;
Masatake Yamaguchi
;
Taisuke T. Sasaki
;
Masayuki Uesugi
;
Akihisa Takeuchi
- Keyword
- Hydrogen embrittlement, Al–Zn–Mg alloys, Aluminum alloys, X-ray tomography, First-principles calculations
- Date published
- 2025-02-18
- Updated at
- 2026-01-05 14:33:57 +0900
Valence electron concentration-dependent stability of L1, D023, and D022 ordered phases in high-entropy alloys
- Article
- Creator
-
Hiroshi Mizuseki
;
Ryoji Sahara
;
Kenta Hongo
- Keyword
- Semi-ordered atomic arrangements, Multicomponent alloys, Multi-principal element alloys, Order–disorder competition, First-principles calculations
- Date published
- 2025-07-23
- Updated at
- 2025-12-24 16:16:53 +0900
Stability of Correlated Insulating States in Molecular Conductors from First-Principles Calculation
- Article
- Creator
-
Takao Tsumuraya
;
Tsuyoshi Miyazaki
;
Hitoshi Seo
- Keyword
- First-principles calculations, Density Functional Theory, Molecular Conductors, Strongly Correlated Systems
- Date published
- 2024-12-15
- Updated at
- 2024-11-21 16:30:38 +0900
Enhancing atomic ordering, magnetic and transport properties of Mn2VGa Heusler alloy thin films toward negatively spin-polarized charge injection
- Article
- Creator
-
Z.H. Li
;
H. Suto
;
V. Barwal
;
K. Masuda
;
T.T. Sasaki
;
Z.X. Chen
;
H. Tajiri
;
L.S.R. Kumara
;
T. Koganezawa
;
K. Amemiya
;
S. Kokado
;
K. Hono
;
Y. Sakuraba
- Keyword
- Heusler alloy, Atomic order, Magnetic properties, Spintronics, First-principles calculations
- Date published
- 2024-06-13
- Updated at
- 2025-06-24 08:30:47 +0900
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
- Article
- Creator
-
Atsushi Tanaka
;
Atsuki Saito
;
Takashi Murata
;
Ayako Nakata
;
Tsuyoshi Miyazaki
- Keyword
- Multi-component glass, First-principles calculations, Large-scale DFT, Classical force fields, Molecular dynamics simulations
- Date published
- 2023-11-25
- Updated at
- 2024-03-05 16:30:21 +0900
First-principles study of the reconstruction of MgM2O4 (M = Mn, Fe, Co) spinel surface
- Article
- Creator
-
Tomoaki Kaneko
;
Yui Fujihara
;
Hiroaki Kobayashi
;
Keitaro Sodeyama
- Keyword
- Mg-battery, Cathode, Spinel Surface, Surface reconstruction, First-principles calculations
- Date published
- 2022-12-17
- Updated at
- 2024-01-05 22:13:50 +0900
[Research Highlights Vol.21] Supercomputing in materials science: First-principles simulations of large molecules
- Magazine
- Collection
- Research Highlights
- Creator
- International Center for Materials Nanoarchitectonics (WPI-MANA)
- Keyword
- Density Functional Theory, First-principles calculations, Molecular Dynamics Simulations, Linear-scaling method or O(N) method, Computational Materials Science
- Date published
- 2015-03-27
- Updated at
- 2023-12-25 00:30:18 +0900