Journal
JOURNAL OF NUCLEAR MATERIALS
Volume 443, Issue 1-3, Pages 502-506Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jnucmat.2013.07.060
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Funding
- EPSRC
- ANSTO
- UK-MOD
- EDF Energy
- Engineering and Physical Sciences Research Council [1167319] Funding Source: researchfish
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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.
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