Electronic magnetic and cohesive properties of some nickel-aluminium compounds

Abstract

A method developed recently by Williams and co-workers (1979) for the calculation of electronic structure and cohesive properties is applied to Ni3Al, NiAl and Al3Ni and is generalised to make possible the performance of self-consistent spin-polarised calculations which are applied to Ni3Al. Results are given for the densities of states, the magnetic moment and its pressure derivative, lattice constants, bulk modulus and the heats of formation, and are compared with experimental data. In an attempt to isolate dominating binding forces, the heats of formation are decomposed into site- and angular-momentum contributions.