On the role of hydrogen filled vacancies on the embrittlement of zirconium : An ab initio investigation

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On the role of hydrogen filled vacancies on the embrittlement of zirconium : An ab initio investigation

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Publication Article, peer reviewed scientific
Title On the role of hydrogen filled vacancies on the embrittlement of zirconium : An ab initio investigation
Author(s) Olsson, Pär ; Kese, Kwadwo ; Alvarez Holston, Anna-Maria
Date 2015
English abstract
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.
DOI http://dx.doi.org/10.1016/j.jnucmat.2015.09.056 (link to publisher's fulltext)
Publisher Elsevier
Host/Issue Journal of nuclear materials;1
Volume 467
ISSN 0022-3115
Pages 311–319
Language eng (iso)
Subject(s) Zirconium
Vacancies
Hydrogen
Embrittlement
Density functional theory
Sciences
Research Subject Categories::NATURAL SCIENCES
Handle http://hdl.handle.net/2043/19684 (link to this page)

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