Structure and Thermodynamical Properties of Zirconium Hydrids from First Principle

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Structure and Thermodynamical Properties of Zirconium Hydrids from First Principle

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Publication Conference Paper, other
Title Structure and Thermodynamical Properties of Zirconium Hydrids from First Principle
Author(s) Blomqvist, Jakob ; Johansson, Johan ; Alvarez, Anna-Maria ; Bjerkén, Christina
Date 2011
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.
Publisher TMS
Language eng (iso)
Subject(s) Zirconium hydride
Degradation
Embrittlement
Nuclear Material
Water Reactors
Technology
Research Subject Categories::TECHNOLOGY
Note 15th International Conference on Environmental Degradation of Materials in Nuclear Power Systems – Water Reactors. 2011 Colorado Springs, Colorado, USA
Handle http://hdl.handle.net/2043/12543 (link to this page)
Link http://www.tms.org/Meetings/Specialty/ED2011/home.aspx (external link to related web page)

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