Journal article Charge States of Ions around Σ5(310)/[001] Grain Boundary in Cubic-ZrO<sub>2</sub> Revealed by First-principles Calculations
Shungo Arai (author) (Search by this author)
;
Koji Shimizu (author) (Search by this author)
;
Anh Khoa Augustin Lu (author) (Search by this author)
ORCID https://orcid.org/0000-0003-4702-0933
National Institute for Materials Science
SAMURAI NIMS Researchers Directory SAMURAI
ORCID SAMURAI ;
Hiroshi Masuda (author) (Search by this author)
;
Hidehiro Yoshida (author) (Search by this author)
;
Satoshi Watanabe (author) (Search by this author)
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Citation
Shungo Arai, Koji Shimizu, Anh Khoa Augustin Lu, Hiroshi Masuda, Hidehiro Yoshida, Satoshi Watanabe. Charge States of Ions around Σ5(310)/[001] Grain Boundary in Cubic-ZrO<sub>2</sub> Revealed by First-principles Calculations. e-Journal of Surface Science and Nanotechnology. 2025, 23 (4), 2025-044. https://doi.org/10.1380/ejssnt.2025-044

Description:

(abstract)

Understanding ion behavior is crucial for advancing the processing of ceramic materials. Given that ion transport predominantly occurs at grain boundaries (GBs) in ceramics, investigating the electronic states in their vicinity is essential. In this study, we perform electronic structure and Born effective charge (BEC) calculations from first principles based on density functional (perturbation) theory, focusing specifically on the Σ5(310)/[001] GB in cubic-ZrO2. Our results reveal the emergence of acceptor states just above the top of the valence band near the GB region. Furthermore, we observe significant deviations in the BECs of both Zr and O near the GB region compared to those in the bulk. These findings suggest the possibility of peculiar ion behavior near GB regions, particularly under applied electric fields.

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Keyword: Born effective charges, First-principles calculations, Grain Boundary

Date published: 2025-08-23

Publisher: Surface Science Society Japan

Journal:

  • e-Journal of Surface Science and Nanotechnology (ISSN: 13480391) vol. 23 issue. 4 p. 323-327 2025-044

Funding:

  • JSPS 19H02544 (Theoretical analyses of phonon-related properties of layered materials and their local structures)
  • Japan Society for the Promotion of Science 21H05552 (Analyses of hyper-ordered structures in next-generation electronic devices by using machine-learning potentials)
  • Japan Society for the Promotion of Science 23H04100 (Sophistication of analysis methods for hyperordered structures in next-generation electronic devices via machine-learning potentials and their applications)
  • Japan Society for the Promotion of Science JPMJCR1996 (Strong field nanodynamics at grain boundaries and interfaces in ceramics)

Manuscript type: Publisher's version (Version of record)

MDR DOI:

First published URL: https://doi.org/10.1380/ejssnt.2025-044

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Updated at: 2026-05-01 15:27:40 +0900

Published on MDR: 2026-05-01 18:24:28 +0900

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