Embedded-atom potential for Ni-Al alloy

Abstract

We construct a new embedded-atom potential for Ni-Al system. The lattice constants, cohesive energies, elastic constants, vacancy formation energies, stacking fault energies and equations of state of Ni and Al are included in the fitting process of potentials for pure Ni and pure Al. The cross-interaction potential is fitted to the lattice constants, cohesive energies, elastic constants of Ni3Al and NiAl and the energies of (100) APB and (111) SISF of Ni3Al. The potential accurately reproduces the various physical properties of Ni, Al, Ni3Al and NiAl phases. The results of the new embedded-atom potential and other embedded-atom potentials are compared and discussed in detail.