Abstract
The phase stability, electronic structure and cohesive properties of metastable crystalline phases Ni 3Nb and Nb 3Ni with their cubic L1 2 and hexagonal D0 19 structures have been studied by using the linearized muffin-tin-orbital method with the atomic sphere approximation (LMTO-ASA). The structure preferences are predicted correctly for both the Ni 3Nb and the Nb 3Ni metastable phases. Our results show that the calculated equilibrium lattice constants of the metastable phases in NiNb system are in good agreement with the experiment values. The relative stability of different structures are further analyzed in terms of the density of states.
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