Stability of Laves phases in the Cr–Zr system

The total energies of Laves phases with various occupations of inequivalent lattice sites in all three structural forms C14, C15 and C36 have been calculated ab initio by a pseudopotential VASP code with a complete relaxation of all structural parameters. The relative stability of Cr2Zr polytypes is discussed. The calculated values were used in two-sublattice and three-sublattice models for the re-modeling of Gibbs energies of Laves phases and subsequently for the calculation of phase diagram of the Cr–Zr system by the CALPHAD method. A comparison of phase dia