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Effect of alloying elements on the properties of Zr and the Zr–H system

Mikael Christensen, Walter Wolf, Clive M Freeman, Erich Wimmer, R B Adamson, L Hallstadius, P E Cantonwine, and E V Mader
Journal of Nuclear Materials 445, no. 1: 241–250. (2014)

The effect of the alloying elements Sn, Fe, Cr, Ni, Nb, and O on hydrogen-containing alpha-zirconium and zirconium hydrides is investigated using ab initio quantum mechanical calculations and classical simulations. Cr, Fe, and Ni atoms attract interstitially dissolved H atoms whereas interstitial oxygen atoms show no pronounced interaction with H atoms.

The alloying elements destabilize the hydride phases in the order Sn > Fe > Cr > Ni > Nb. Hence, substitutional Sn (if atomically dispersed), Cr and Fe atoms are likely to delay hydride precipitation, effectively increasing the hydrogen solubility. Nb and Sn influence the mobility of Zr self-interstitial atoms (SIA’s), which diffuse rapidly and preferentially parallel to the basal planes forming interstitial dislocations loops perpendicular to the basal planes (a-loops). Nb suppresses this diffusion of SIA’s, thereby reducing the rate of formation of interstitial a-loops. Sn atoms, if present on substitutional sites, have a similar, but smaller effect.

If SIA’s approach substitutional Fe, Cr, and Ni atoms, the simulations indicate a spontaneous swap promoting the smaller transition metal atoms into interstitial atoms, which diffuse very rapidly with a preference in the c-direction, thereby facilitating their segregation to energetically more favorable sites such as vacancies, vacancy c-loops, grain boundaries, surfaces, and intermetallic precipitates.