Structure and Thermodynamical Properties of Zirconium hydrides from first-principle

摘要: Zirconium alloys are used as nuclear fuel cladding material due to their mechanical and corrosion resistant properties together with favorable cross-section for neutron scattering. At running conditions, however, there will be an increase of hydrogen in the vicinity surface at water side fuel. The diffuse into certain such lower temperatures external load, hydrides precipitate out cause well known embrittlement, blistering other unwanted effects. Using phase-field methods it is now possible model precipitation buildup metals, example a function concentration, temperature but technique relies on input parameters, formation energy matrix. To that end, we have computed, using density functional theory (DFT) code GPAW, latent heat fusion solved crystal structure three zirconium hydride polymorphs: δ-ZrH1.6, γ-ZrH, Є-ZrH2.