FIRST-PRINCIPLES CALCULATION OF THE SITE SUBSTITUTION OF TRANSITION METAL ELEMENTS IN THE NbCr2 LAVES PHASE
过渡金属元素在NbCr2 Laves相中晶格占位的第一性原理计算

Site occupancies of transition metal elements, V, Ti and W, in the C15 NbCr2 Laves phase were investigated by the full-potential linearized augmented plane-wave-method within the generalized gradient approximation. The calculated results show that V preferentially substitutes the Cr sites, W has a weak site preference on the Cr site, and Ti preferentially occupies the Nb sites in NbCr2. The calculations of the formation heat show that only V occupying the Cr sites and Ti occupying the Nb sites can stabilize NbCr2 Laves phase. The site substitution behaviors of those transition metal elements in NbCr2 are also discussed with the calculated electronic structure of the ternary Laves phases.