Interaction of monoclinic ZrO2 grain boundaries with oxygen vacancies, Sn, and Nb: Implications for the corrosion of Zr alloy fuel cladding

Yankova, M.S. orcid.org/0000-0002-0972-6700 and Race, C.P. orcid.org/0000-0002-9775-687X (2025) Interaction of monoclinic ZrO2 grain boundaries with oxygen vacancies, Sn, and Nb: Implications for the corrosion of Zr alloy fuel cladding. Physical Review Materials, 9 (7). 073603. ISSN 2476-0455

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Item Type: Article
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© 2025 Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license (https://creativecommons.org/licenses/by/4.0/). Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI.
Keywords: Grain boundaries; Point defects; Density functional theory; First-principles calculations
Dates:
  • Accepted: 19 May 2025
  • Published (online): 2 July 2025
  • Published: 2 July 2025
Institution: The University of Sheffield
Academic Units: The University of Sheffield > Faculty of Engineering (Sheffield) > School of Chemical, Materials and Biological Engineering
Funding Information:
Funder
Grant number
Engineering and Physical Sciences Research Council
EP/G036950/1
Engineering and Physical Sciences Research Council
EP/S01702X/1
Depositing User: Symplectic Sheffield
Date Deposited: 16 Jul 2025 14:10
Last Modified: 16 Jul 2025 14:10
Status: Published
Publisher: American Physical Society (APS)
Refereed: Yes
Identification Number: 10.1103/1jtz-zwd5
Open Archives Initiative ID (OAI ID):

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