Abstract
Systematic investigations of phase stability and mechanical properties of C15-type ZrM2 (M = Cr, Mo and W) Laves phases were performed using first-principles calculations. The formation enthalpies of ZrM2 are in good agreement with the theoretical and experimental values. The elastic properties, including elastic constants and moduli, Poisson’s ratio and B/G, were discussed. The elastic anisotropy was also investigated via the anisotropy indexes (AU, AZ, Ashear and Acomp), the anisotropy of shear modulus and the 3D construction of bulk and Young’s moduli. The elastic anisotropy of ZrM2 is in order of ZrCr2 < ZrMo2 < ZrW2. The variations in the shear modulus and hardness show similar trends with increasing values from ZrCr2 to ZrW2. The electronic structures for these C15-type Laves phases were analysed to obtain deeper understanding of chemical bonds and phase stabilities. Finally, the sound velocities and Debye temperatures were also investigated.