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Hydrogen solubility in zirconium intermetallic second phase particles

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<mark>Journal publication date</mark>11/2013
<mark>Journal</mark>Journal of Nuclear Materials
Issue number1-3
Volume443
Number of pages5
Pages (from-to)502-506
Publication StatusPublished
<mark>Original language</mark>English

Abstract

The enthalpies of solution of H in Zr binary intermetallic compounds formed with Cu, Cr, Fe, Mo, Ni, Nb, Sn and V were calculated by means of density functional theory simulations and compared to that of H in alpha-Zr. It is predicted that all Zr-rich phases (formed with Cu, Fe, Ni and Sn), and those phases formed with Nb and V. offer lower energy, more stable sites for H than alpha-Zr. Conversely, Mo and Cr containing phases do not provide preferential solution sites for H. In all cases the most stable site for H are those that offer the highest coordination fraction of Zr atoms. Often these are four Zr tetrahedra but not always. Implications with respect to H-trapping properties of commonly observed ternary phases such as Zr(Cr,Fe)(2). Zr-2(Fe,Ni) and Zr(Nb,Fe)(2) are also discussed. (C) 2013 Elsevier B.V. All rights reserved.