Charge States of Ions around Σ5(310)/[001] Grain Boundary in Cubic-ZrO₂ Revealed by First-principles Calculations

Journal article

Creator

Shungo Arai (author) (Search by this author)

Shungo Arai ;

Koji Shimizu (author) (Search by this author)

Koji Shimizu ;

Anh Khoa Augustin Lu (author) (Search by this author)

https://orcid.org/0000-0003-4702-0933

National Institute for Materials Science

NIMS Researchers Directory SAMURAI

Anh Khoa Augustin Lu ;

Hiroshi Masuda (author) (Search by this author)

Hiroshi Masuda ;

Hidehiro Yoshida (author) (Search by this author)

Hidehiro Yoshida ;

Satoshi Watanabe (author) (Search by this author)

Satoshi Watanabe

Keyword

Born effective charges, First-principles calculations, Grain Boundary

Date published

2025-08-23

Updated at

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