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On the role of hydrogen filled vacancies on the embrittlement of zirconium: An ab initio investigation
Malmö högskola, Faculty of Technology and Society (TS).ORCID iD: 0000-0002-7606-1673
2015 (English)In: Journal of Nuclear Materials, ISSN 0022-3115, E-ISSN 1873-4820, Vol. 467, no 1, p. 311-319Article in journal (Refereed)
Abstract [en]

In this work we report the results of an ab initio study of the influence of hydrogen filled vacancies on the mechanical properties of zirconium. The modelling shows that hydrogen filled vacancies contribute to a lowering of the surface energy and an increase in the unstable stacking fault energy, which implies a reduction in ductility. The increase in unstable stacking fault energy suggests that the defects promote a change in the dislocation glide mechanism from prismatic to basal slip. To investigate the cleavage energetics, we model the decohesion process. For describing the interplanar interaction we adopt an extended version of Rose's universal binding energy relation, which is found to reproduce the behaviour accurately. The results of the modelling imply that the work of fracture and peak stress decrease as a result of the presence of hydrogen filled vacancies.

Place, publisher, year, edition, pages
Elsevier, 2015. Vol. 467, no 1, p. 311-319
Keywords [en]
Zirconium, Vacancies, Hydrogen, Embrittlement, Density functional theory
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:mau:diva-16060DOI: 10.1016/j.jnucmat.2015.09.056ISI: 000365602800033Scopus ID: 2-s2.0-84943784259Local ID: 19684OAI: oai:DiVA.org:mau-16060DiVA, id: diva2:1419582
Available from: 2020-03-30 Created: 2020-03-30 Last updated: 2024-02-05Bibliographically approved

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Olsson, Pär

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