Abstract
The Zr-terminal portion of the Ni–Zr phase diagram was studied by means of molecular dynamics simulations. The internal energy and the enthalpy of mixing at 300 K of the α- and β-Zr(Ni) solid solutions and of the Zr–Ni amorphous phase were calculated for Ni concentrations ≤10 at. %. The values of the enthalpy of mixing obtained are positive for the terminal solid solutions, and negative for the amorphous phase. This behavior is attributed to the differences in strain energy generated in the Zr lattice or in the amorphous phase by Ni atoms. Implications of these results relevant to the problem of amorphization in metallic systems by solid-state reactions are discussed.
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