Ab initio-based fracture toughness estimates and transgranular traction-separation modelling of zirconium hydrides

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Ab initio-based fracture toughness estimates and transgranular traction-separation modelling of zirconium hydrides

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Publication Article, peer reviewed scientific
Title Ab initio-based fracture toughness estimates and transgranular traction-separation modelling of zirconium hydrides
Author(s) Olsson, Pär ; Kese, Kwadwo ; Kroon, Martin ; Alvarez Holston, Anna-Maria
Date 2015
English abstract
In this work we report the results of an ab initio study of the transgranular fracture toughness and cleavage of brittle zirconium hydrides. We use the Griffith–Irwin relation to assess the fracture toughness using calculated surface energy and estimated isotropic Voigt–Reuss–Hill averages of the elastic constants. The calculated fracture toughness values are found to concur well with experimental data, which implies that fracture is dominated by cleavage failure. To investigate the cleavage energetics, we model the decohesion process. To describe the interplanar interaction we adopt Rose's universal binding energy relation, which is found to reproduce the behaviour accurately. The modelling shows that the work of fracture and ductility decreases with increasing hydrogen content.
DOI http://dx.doi.org/10.1088/0965-0393/23/4/045015 (link to publisher's fulltext)
Publisher IOP
Host/Issue Modelling and Simulation in Materials Science and Engineering;4
Volume 23
ISSN 0965-0393
Pages 045015
Language eng (iso)
Subject(s) transgranular fracture
zirconium hydrides
density functional theory
Technology
Research Subject Categories::TECHNOLOGY
Handle http://hdl.handle.net/2043/19141 (link to this page)

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