材料期刊网

We have performed first-principles calculations of cubic C15-type Laves phase Zr(V(x)Ni(1-x))(2+alpha) (0 <= x <= 1; 0 <= alpha <= 1) alloys to understand their hydrogen storage properties. Our calculations have shown that hydrogen atoms tend to occupy 2A2B sites for these alloys. It has been found that hydrogen desorption performance for these alloys can be improved by the partial substitution of Ni for V and the partial substitution of V for Zr, which agrees with experimental results. The effect of the variation in the compositions of these alloys on the hydride formation energy is revealed.