• Grimes, R. W.
• Lumley, S. C.
• Burr, P. A.
• Murphy, St
• Wenman, M. R.

Abstract

<p>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.</p>

Topics

• density
• impedance spectroscopy
• compound
• phase
• theory
• simulation
• zirconium
• Hydrogen
• density functional theory
• intermetallic