First-principles calculations to investigate elastic anisotropy, lattice dynamic, and thermodynamic properties of Hf-W and Hf-Mo laves phase

Laves phase intermetallic compounds have attracted great attention, due to their excellent physic–chemical properties, which make them potential candidates for many technological applications, such as superconductors and hydrogen storage materials. In this work, structural, elastic, electronic, and related dynamic and thermodynamic properties of HfW₂ and HfMo₂ intermetallic Laves phases have been investigated using first-principles calculations. The metallic conductivity is observed for both compounds. The analysis of the bonding characteristics of these compounds reveals the presence of mixed covalent, ionic, and basic bonds. The estimated elastic constants were used to determine the Debye temperature of HfW₂ and HfMo₂. The melting temperatures were computed and show good agreement with experimental values. The thermal conductivity of these compounds was also predicted. Our findings provide valuable insights into the properties of Laves phase intermetallic compounds.