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, Zr2(Fe,Ni) and Zr(Nb,Fe)2 are also discussed.
@article{arxiv.1307.7617,
title = {Hydrogen solubility in zirconium intermetallic second phase particles},
author = {P. A. Burr and S. T. Murphy and S. C. Lumley and M. R. Wenman and R. W. Grimes},
journal= {arXiv preprint arXiv:1307.7617},
year = {2014}
}
Comments
manuscript accepted for publication in Journal of Nuclear Materials (2013)