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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dc.contributor.author Blomqvist, Jakob
dc.contributor.author Olofsson, Johan
dc.contributor.author Alvarez, Anna-Maria
dc.contributor.author Bjerkén, Christina
dc.contributor.editor Busby, Jeremy T.
dc.contributor.editor Ilevbare, Gabriel
dc.contributor.editor Andresen, Peter L.
dc.date.accessioned 2012-11-19T11:15:44Z
dc.date.available 2012-11-19T11:15:44Z
dc.date.issued 2012 en_US
dc.identifier.citation 671-679 en_US
dc.identifier.isbn 9781118456835
dc.identifier.uri http://hdl.handle.net/2043/14354
dc.description.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. en_US
dc.language.iso eng en_US
dc.publisher John Wiley & Sons en_US
dc.subject hydride induced embrittlement en_US
dc.subject zirconium hydrides en_US
dc.subject DFT en_US
dc.subject.classification Technology en_US
dc.title Structure and Thermodynamical Properties of Zirconium hydrides from first-principle en_US
dc.type Conference Paper, peer reviewed en_US
dc.relation.url http://www.tms.org/Meetings/Specialty/ED2011/home.aspx en_US
dc.contributor.department Malmö University. School of Technology en
dc.identifier.doi http://dx.doi.org/10.1002/9781118456835
dc.description.other 15th International Conference on Environmental Degradation of Materials in Nuclear Power Systems-Water Reactors, Colorado Springs, CO, USA, August 7-11, 2011 en_US
dc.subject.srsc Research Subject Categories::TECHNOLOGY en_US
dc.relation.ispartofpublication Proceedings of the 15th international conference on environmental degradation of materials in nuclear power systems-water reactors;
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