An empirical interatomic potential for B2 NiAl

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Abstract
A new empirical interatomic potential is developed for B2 NiAl within the embedded atom formalism. The potential has been determined by fitting to known bulk structural and elastic properties as well as first-principles data for large strains. We essentially follow the route of Rao et al. in 1991 in developing the potential but increase our data base for NiAl considerably. Extensive testing shows that our new potential removes inadequacies of earlier potentials and shows excellent overall agreement with experimental data and first-principles calculations. The new potential for the first time correctly reproduces the generation of the constitutional point defects as well as the deformation behaviour at large strains.