Keyword: First-principles calculations

5 records found.

05dc08fa-ae0b-9c21-78e7-77b5883c0f65.pdf
Hydrogen embrittlement in Al–Zn–Mg alloys: Semispontaneous decohesion of precipitates
Journal article
Creator
Kazuyuki Shimizu (author) (Search by this author)
;
Hiroyuki Toda (author) (Search by this author)
;
Kyosuke Hirayama (author) (Search by this author)
;
Hiro Fujihara (author) (Search by this author)
;
Tomohito Tsuru (author) (Search by this author)
;
Masatake Yamaguchi (author) (Search by this author)
;
Taisuke T. Sasaki (author) (Search by this author)
ORCID SAMURAI ;
Masayuki Uesugi (author) (Search by this author)
;
Akihisa Takeuchi (author) (Search by this author)
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

Manuscript_Resubmission_Ti3MSiO_LiZhijun_MDR.docx
Crystal Structure and Physical Properties of Au4Al-Type Suboxides in the Ti–Rh–Si–O and Ti–Ir–Si–O Systems
Journal article
Creator
ORCID SAMURAI ;
Xun Kang (author) (Search by this author)
; ORCID SAMURAI ; ORCID SAMURAI ; ORCID SAMURAI ; ORCID SAMURAI ;
Rintaro Oshikiri (author) (Search by this author)
;
Asuka Ishikawa (author) (Search by this author)
;
Takafumi D. Yamamoto (author) (Search by this author)
;
Shintaro Suzuki (author) (Search by this author)
;
Ryuji Tamura (author) (Search by this author)
Keyword
Au4Al-type structure, Oxygen-stabilized alloys, Noncentrosymmetric materials, Multiband metallicity, Synchrotron X-ray diffraction, Ti3RhSiO and Ti3IrSiO, First-principles calculations
Date published
2025-03-17
Updated at
2026-03-05 16:30:21 +0900

ComputMaterSci259(2025)114114.pdf
Valence electron concentration-dependent stability of L1 2 , D023, and D022 ordered phases in high-entropy alloys
Journal article
Creator
Hiroshi Mizuseki (author) (Search by this author)
;
Ryoji Sahara (author) (Search by this author)
ORCID SAMURAI ;
Kenta Hongo (author) (Search by this author)
National Institute for Materials Science
ORCID
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

jpsj.93.123704.pdf
Stability of Correlated Insulating States in Molecular Conductors from First-Principles Calculation
Journal article
Creator
Takao Tsumuraya (author) (Search by this author)
ORCID ; ORCID SAMURAI ;
Hitoshi Seo (author) (Search by this author)
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

ZrO2_Arai_eJSSNT_2025.pdf
Charge States of Ions around Σ5(310)/[001] Grain Boundary in Cubic-ZrO<sub>2</sub> Revealed by First-principles Calculations
Journal article
Creator
Shungo Arai (author) (Search by this author)
;
Koji Shimizu (author) (Search by this author)
;
Anh Khoa Augustin Lu (author) (Search by this author)
ORCID SAMURAI ;
Hiroshi Masuda (author) (Search by this author)
;
Hidehiro Yoshida (author) (Search by this author)
;
Satoshi Watanabe (author) (Search by this author)
Keyword
Born effective charges, First-principles calculations, Grain Boundary
Date published
2025-08-23
Updated at
2026-05-01 15:27:40 +0900

Filter