Tuesday, July 30, 2013

1307.7617 (P. A. Burr et al.)

Hydrogen solubility in zirconium intermetallic second phase particles    [PDF]

P. A. Burr, S. T. Murphy, S. C. Lumley, M. R. Wenman, R. W. Grimes
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.
View original: http://arxiv.org/abs/1307.7617

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