First-principles calculations were used to investigate the phase stability, mechanical properties and electronic structure of ZrCr2 Laves phase compounds. These were based upon the method of augmented plane waves plus local orbitals in the generalized gradient approximation. The calculated lattice constants for the C15, C36 and C14 structures were in good agreement with experimental values. Calculations of the heats of formation showed that C15 was a ground-state phase, whereas C36 was an intermediate phase and C14 was the high-temperature phase. The elastic constants and elastic moduli of the C15 structure were calculated and were compared with experiment, and previous theoretical calculations. The intrinsic and extrinsic stacking-fault energies were found to be 112 and 98mJ/m2, respectively.

Ab initio Calculation of the Phase Stability, Mechanical Properties and Electronic Structure of ZrCr2 Laves Phase Compounds. J.Sun, B.Jiang: Philosophical Magazine, 2004, 84[29], 3133-44