A FIRST-PRINCIPLES LMTO-ASA STUDY OF CRYSTALLINE METASTABLE PHASES INNI-NB SYSTEM

The phase stability, electronic structure and cohesive properties of m etastable crystalline phases Ni3Nb and Nb3Ni with their cubic L1(2) an d hexagonal DO19 structures have been studied by using the linearized muffin-tin-orbital method with the atomic sphere approximation (LMTO-A SA). The structure preferences are predicted correctly for both the Ni 3Nb and the Nb3Ni metastable phases. Our results show that the calcula ted equilibrium lattice constants of the metastable phases in Ni-Nb sy stem are in good agreement with the experiment values. The relative st ability of different structures are further analyzed in terms of the d ensity of states. (C) 1997 Elsevier Science Ltd.