Re-modeling of Laves phases in the Cr–Nb and Cr–Ta systems using first-principles results

Total energies of Laves phases Cr2X, CrX2, CrCr2 and XX2 (X=Nb,Ta) in all three structural forms C14, C15 and C36 have been calculated ab initio by pseudopotential VASP code with a complete relaxation of structural parameters. The calculated values were used in a two sublattice model for re modelling of Gibbs energies of Laves phases and subsequently for calculation of phase diagrams of Cr-Nb and Cr-Ta systems by CALPHAD method.