資源タイプ: journal_article キーワード: First-principles calculations
全ての絞り込みを解除

6 件のレコードが見つかりました。

05dc08fa-ae0b-9c21-78e7-77b5883c0f65.pdf
Hydrogen embrittlement in Al–Zn–Mg alloys: Semispontaneous decohesion of precipitates
論文
著者
Kazuyuki Shimizu ; Hiroyuki Toda ; Kyosuke Hirayama ; Hiro Fujihara ; Tomohito Tsuru ; Masatake Yamaguchi ; Taisuke T. Sasaki SAMURAI ORCID ; Masayuki Uesugi ; Akihisa Takeuchi
キーワード
Hydrogen embrittlement, Al–Zn–Mg alloys, Aluminum alloys, X-ray tomography, First-principles calculations
刊行年月日
2025-02-18
更新時刻
2026-01-05 14:33:57 +0900
ComputMaterSci259(2025)114114.pdf
Valence electron concentration-dependent stability of L1 2 , D023, and D022 ordered phases in high-entropy alloys
論文
著者
Hiroshi Mizuseki ; Ryoji Sahara SAMURAI ORCID ; Kenta Hongo ORCID
キーワード
Semi-ordered atomic arrangements, Multicomponent alloys, Multi-principal element alloys, Order–disorder competition, First-principles calculations
刊行年月日
2025-07-23
更新時刻
2025-12-24 16:16:53 +0900
jpsj.93.123704.pdf
Stability of Correlated Insulating States in Molecular Conductors from First-Principles Calculation
論文
著者
Takao Tsumuraya ORCID ; Tsuyoshi Miyazaki SAMURAI ORCID ; Hitoshi Seo
キーワード
First-principles calculations, Density Functional Theory, Molecular Conductors, Strongly Correlated Systems
刊行年月日
2024-12-15
更新時刻
2024-11-21 16:30:38 +0900
R3_MVG paper_MDR.pdf
Enhancing atomic ordering, magnetic and transport properties of Mn2VGa Heusler alloy thin films toward negatively spin-polarized charge injection
論文
著者
Z.H. Li ; H. Suto SAMURAI ORCID ; V. Barwal ; K. Masuda SAMURAI ORCID ; T.T. Sasaki SAMURAI ORCID ; Z.X. Chen ; H. Tajiri ; L.S.R. Kumara ; T. Koganezawa ; K. Amemiya ; S. Kokado ; K. Hono SAMURAI ORCID ; Y. Sakuraba SAMURAI ORCID
キーワード
Heusler alloy, Atomic order, Magnetic properties, Spintronics, First-principles calculations
刊行年月日
2024-06-13
更新時刻
2025-06-24 08:30:47 +0900
1-s2.0-S0022309323005793-main.pdf
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
論文
著者
Atsushi Tanaka ; Atsuki Saito ; Takashi Murata ; Ayako Nakata SAMURAI ORCID ; Tsuyoshi Miyazaki SAMURAI ORCID
キーワード
Multi-component glass, First-principles calculations, Large-scale DFT, Classical force fields, Molecular dynamics simulations
刊行年月日
2023-11-25
更新時刻
2024-03-05 16:30:21 +0900
1-s2.0-S0169433222035930-main.pdf
First-principles study of the reconstruction of MgM2O4 (M = Mn, Fe, Co) spinel surface
論文
著者
Tomoaki Kaneko ORCID ; Yui Fujihara ORCID ; Hiroaki Kobayashi ORCID ; Keitaro Sodeyama SAMURAI ORCID
キーワード
Mg-battery, Cathode, Spinel Surface, Surface reconstruction, First-principles calculations
刊行年月日
2022-12-17
更新時刻
2024-01-05 22:13:50 +0900