Hydrogen solubility in zirconium intermetallic second phase particles

Burr, P. A. and Murphy, S. T. and Lumley, S. C. and Wenman, M. R. and Grimes, R. W. (2013) Hydrogen solubility in zirconium intermetallic second phase particles. Journal of Nuclear Materials, 443 (1-3). pp. 502-506. ISSN 0022-3115

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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.

Item Type:
Journal Article
Journal or Publication Title:
Journal of Nuclear Materials
Uncontrolled Keywords:
/dk/atira/pure/subjectarea/asjc/3100/3106
Subjects:
ID Code:
125450
Deposited By:
Deposited On:
24 May 2018 12:40
Refereed?:
Yes
Published?:
Published
Last Modified:
26 Aug 2020 03:35