Phase stability of Al₃Nb as a function of nickel additions

Abstract

Phase stability of the intermetallic compound Al₃Nb is investigated as a function of nickel additions by band structure calculations based on an extended Hueckel tight-binding method. With this method, the electronic structure and total energies of the Al_6-n -Ni _n Nb₂ compounds (where n is an integer from 0 to 6) are calculated for both D0₂₂ and L1₂ structures under the assumption that nickel substitutes for aluminium. The electronic total energies obtained from integration of the energy states of all electrons considered have shown that the D0₂₂ structure is stable in the binary Al₃Nb compound as compared with the L1₂ structure; conversely, the L1₂ structure is stable for compounds with n values greater than 1. These calculations are in good agreement with X-ray diffraction results reported by Schubert and co-workers. Differences in the electronic total energy per atom between D0₂₂ and L1₂ are - 0·79 eV and 0·56 eV for n equal to 0 and 2, respectively.