Hydrogen solubility in zirconium intermetallic second phase particles

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 α-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 α-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, Zr2(Fe, Ni) and Zr(Nb, Fe)2 are also discussed.