Structure and Thermodynamical Properties of Zirconium hydrides from first-principle

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Structure and Thermodynamical Properties of Zirconium hydrides from first-principle

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Publication Conference Paper, peer reviewed
Title Structure and Thermodynamical Properties of Zirconium hydrides from first-principle
Author(s) Blomqvist, Jakob ; Olofsson, Johan ; Alvarez, Anna-Maria ; Bjerkén, Christina
Date 2012
Editor(s) Busby, Jeremy T.; Ilevbare, Gabriel; Andresen, Peter L.
English abstract
Zirconium alloys are used as nuclear fuel cladding material due to their mechanical and corrosion resistant properties together with their favorable cross-section for neutron scattering. At running conditions, however, there will be an increase of hydrogen in the vicinity of the cladding surface at the water side of the fuel. The hydrogen will diffuse into the cladding material and at certain conditions, such as lower temperatures and external load, hydrides will precipitate out in the material and cause well known embrittlement, blistering and other unwanted effects. Using phase-field methods it is now possible to model precipitation build-up in metals, for example as a function of hydrogen concentration, temperature and external load, but the technique relies on input of parameters, such as the formation energy of the hydrides and matrix. To that end, we have computed, using the density functional theory (DFT) code GPAW, the latent heat of fusion as well as solved the crystal structure for three zirconium hydride polymorphs: \delta-ZrH1.6, \gamma-ZrH, and \epsilon-ZrH2.
DOI http://dx.doi.org/10.1002/9781118456835 (link to publisher's fulltext)
Publisher John Wiley & Sons
Host/Issue Proceedings of the 15th international conference on environmental degradation of materials in nuclear power systems-water reactors;
ISBN 9781118456835
Pages 671-679
Language eng (iso)
Subject(s) hydride induced embrittlement
zirconium hydrides
DFT
Technology
Research Subject Categories::TECHNOLOGY
Note 15th International Conference on Environmental Degradation of Materials in Nuclear Power Systems-Water Reactors, Colorado Springs, CO, USA, August 7-11, 2011
Handle http://hdl.handle.net/2043/14354 (link to this page)

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