First principles total energy study of NbCr(sub 2) + V Laves phase ternary system

摘要

The C15 NbCr(sub 2) + V Laves phase ternary system is studied by using a first-principles, self-consistent, full-potential total energy method. Equilibrium lattice parameters, cohesive energies, density of states and formation energies of substitutional defects are calculated. Results of all these calculations show that in the C15 NbCr(sub 2) + V compounds, V atoms substitute Cr atoms only.