9 records found.
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)National Institute for Materials Science
;
;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
Effectiveness of fluorine termination at nitrogen vacancies inside gallium nitride crystals based on first-principles calculations
- Journal article
- Creator
-
Yuki Fujishiro (author) (Search by this author)
https://orcid.org/0009-0006-7436-2911
(unauthenticated)
;
Tomoe Yayama (author) (Search by this author)
https://orcid.org/0000-0002-5708-8723
(unauthenticated)
;
Takahiro Nagata (author) (Search by this author)
;
Toyohiro Chikyow (author) (Search by this author)
;
Fumiko Akagi (author) (Search by this author)
https://orcid.org/0000-0003-4934-8465
(unauthenticated)
- Keyword
- Gallium nitride, First-principles calculations, Fluorine termination, Nitrogen vacancies
- Date published
- 2026-02-28
- Updated at
- 2026-04-03 10:13:47 +0900
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)National Institute for Materials Science
;
;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
Valence electron concentration-dependent stability of L1, 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)National Institute for Materials Science
;
Kenta Hongo (author) (Search by this author)
https://orcid.org/0000-0002-2580-0907
(unauthenticated)
National Institute for Materials Science
- 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
- Journal article
- Creator
-
Takao Tsumuraya (author) (Search by this author)
https://orcid.org/0000-0001-9063-9278
(unauthenticated)
;
Tsuyoshi Miyazaki (author) (Search by this author)
;
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
Enhancing atomic ordering, magnetic and transport properties of Mn2VGa Heusler alloy thin films toward negatively spin-polarized charge injection
- Journal article
- Creator
-
;Z.H. Li (author) (Search by this author)Research Center for Magnetic and Spintronic Materials/Nanostructure Analysis Group, National Institute for Materials ScienceH. Suto (author) (Search by this author)Research Center for Magnetic and Spintronic Materials/Magnetic Functional Device Group, National Institute for Materials Science
;
;V. Barwal (author) (Search by this author)Research Center for Magnetic and Spintronic Materials/Magnetic Functional Device Group, National Institute for Materials ScienceK. Masuda (author) (Search by this author)Research Center for Magnetic and Spintronic Materials/Spin Theory Group, National Institute for Materials Science
;
T.T. Sasaki (author) (Search by this author)Research Center for Magnetic and Spintronic Materials/Nanostructure Analysis Group, National Institute for Materials Science
;
;Z.X. Chen (author) (Search by this author)Research Center for Magnetic and Spintronic Materials, National Institute for Materials Science;H. Tajiri (author) (Search by this author)Japan Synchrotron Radiation Research Institute (JASRI);L.S.R. Kumara (author) (Search by this author)Japan Synchrotron Radiation Research Institute (JASRI);T. Koganezawa (author) (Search by this author)Japan Synchrotron Radiation Research Institute (JASRI);K. Amemiya (author) (Search by this author)Institute of Meterials Structure Science, KEK;S. Kokado (author) (Search by this author)Shizuoka UniversityK. Hono (author) (Search by this author)National Institute for Materials Science
;
Y. Sakuraba (author) (Search by this author)Research Center for Magnetic and Spintronic Materials/Magnetic Functional Device Group, National Institute for Materials Science
- 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
- Journal article
- Creator
-
;Atsushi Tanaka (author) (Search by this author);Atsuki Saito (author) (Search by this author);Takashi Murata (author) (Search by this author)Ayako Nakata (author) (Search by this author)National Institute for Materials Science
;
Tsuyoshi Miyazaki (author) (Search by this author)National Institute for Materials Science
- 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
- Journal article
- Creator
-
Tomoaki Kaneko (author) (Search by this author)
https://orcid.org/0000-0002-5296-7403
(unauthenticated)
Research and Services Division of Materials Data and Integrated System (MaDIS), National Institute for Materials Science (NIMS)
;
Yui Fujihara (author) (Search by this author)
https://orcid.org/0000-0002-4842-5740
(unauthenticated)
Institute of Multidisciplinary Research for Advanced Materials, Tohoku university
;
Hiroaki Kobayashi (author) (Search by this author)
https://orcid.org/0000-0001-6705-9515
(unauthenticated)
Institute of Multidisciplinary Research for Advanced Materials, Tohoku university
;
Keitaro Sodeyama (author) (Search by this author)Research and Services Division of Materials Data and Integrated System (MaDIS), National Institute for Materials Science (NIMS)
- 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) (author) (Search by this author)National Institute for Materials Science
- 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