First-principles determination of the Ni-Al phase diagram

Abstract

Phase stability in the Ni-Al binary system is investigated using linear muffin-tin orbitals total energy (LMTO) calculations. They provide total energies for the different existing compounds and, using Connolly-Williams inversion, the many-body interactions occurring in the FCC and BCC lattices. These interactions are used in conjunction with the cluster variation method (CVM) to calculate the phase diagram. The computed phase diagram agrees very well with the experimental one.