Knight shifts of27Al and magnetic susceptibility of intermetallic compound NiAl with Fe additions

Atomic and electronic structures, magnetic properties of intermetallic compound NiAl with Fe additions (up to IO at .% for different types of alloying) were studied using NMR and magnetic susceptibility measurements. The effect of these parameters on the probability of occurence of phase transformation B2-LI_o was explored. Experimental results were compared with those obtained by computer calculations of the electronic structure for atomic arrangement of Fe impurity in both sublattices by means of the cluster variant of TBA-LCAO method. The responsibility of the density of 3d-states at the Fermi level increasing effects (Fe−Ni substitution) and corresponding contributions, associated with orbital interactions (Fe−Al substitution), for observed behaviour of measured parameters were determined. Appearance of B2-LI_o phase transition with increasing of antistructural Fe atoms (ASA) concentration was observed experimentally by means of transmission electron microscopy and X-ray diffraction analysis.