6 records found.
Study of the ion mobility in defect-laden under an electric field using neural network with predictions for Born effective charges
- Journal article
- Creator
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Anh Khoa Augustin Lu (author) (Search by this author)National Institute for Materials Science
;
;Naoki Maekawa (author) (Search by this author);Akane Ikeda (author) (Search by this author);Koji Shimizu (author) (Search by this author)Hiroshi Masuda (author) (Search by this author)
https://orcid.org/0000-0003-1032-8790
(unauthenticated)
National Institute for Materials Science
;
Hidehiro Yoshida (author) (Search by this author)National Institute for Materials Science
;
Satoshi Watanabe (author) (Search by this author)
https://orcid.org/0000-0002-8069-6938
(unauthenticated)
National Institute for Materials Science
- Keyword
- Machine learning force field, Zirconia, Ion diffusion, Point defect, Electric field
- Date published
- 2026-06-02
- Updated at
- 2026-06-08 13:01:57 +0900
Massive Fluctuations in the Derivatives of Pair Distribution Function Minima and Maxima During the Glass Transition
- Journal article
- Creator
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;Michael I. Ojovan (author) (Search by this author)Anh Khoa Augustin Lu (author) (Search by this author)National Institute for Materials Science
;
Dmitri V. Louzguine-Luzgin (author) (Search by this author)
- Keyword
- Glass transition, Pair Distribution Function, Fluctuations, Bulk metallic glass, Vitrification, Wendt–Abraham criterion, Structure factor
- Date published
- 2025-08-02
- Updated at
- 2026-05-18 14:59:01 +0900
A straightforward gradient-based approach for designing superconductors with high critical temperature: exploiting domain knowledge via adaptive constraints
- Journal article
- Creator
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;Akihiro Fujii (author) (Search by this author)Anh Khoa Augustin Lu (author) (Search by this author)National Institute for Materials Science
;
;Koji Shimizu (author) (Search by this author)Satoshi Watanabe (author) (Search by this author)
https://orcid.org/0000-0002-8069-6938
(unauthenticated)
National Institute for Materials Science
- Keyword
- Gradient-based optimization, Superconductor, Domain knowledge integration, Materials discovery, Critical temperature, Machine learning
- Date published
- 2025-10-29
- Updated at
- 2026-05-18 14:53:14 +0900
Construction of Machine Learning Potentials toward the Exploration of Alloy Cluster Catalysts
- Journal article
- Creator
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;Kentaro Miyamoto (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
;
Satoshi Watanabe (author) (Search by this author)
- Keyword
- High entropy alloys, Machine learning, Density functional theory, Catalysts, CO2 reduction reaction
- Date published
- 2025-05-17
- Updated at
- 2026-05-18 15:04:41 +0900
Charge States of Ions around Σ5(310)/[001] Grain Boundary in Cubic-ZrO<sub>2</sub> Revealed by First-principles Calculations
- Journal article
- Creator
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;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
Extraction of local structure differences in silica based on unsupervised learning
- Journal article
- Creator
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Anh Khoa Augustin Lu (author) (Search by this author)National Institute for Materials Science
;
Jianbo Lin (author) (Search by this author)National Institute for Materials Science
;
;Yasunori Futamura (author) (Search by this author);Tetsuya Sakurai (author) (Search by this author)Ryo Tamura (author) (Search by this author)National Institute for Materials Science
;
Tsuyoshi Miyazaki (author) (Search by this author)National Institute for Materials Science
- Keyword
- silica, unsupervised learning, Machine Learning, Molecular Dynamics(MD), Density Functional Theory (DFT), local structure analysis
- Date published
- 2024-03-28
- Updated at
- 2024-08-20 08:30:29 +0900