Intrinsic Properties and Structure of AB₂ Laves Phase ZrW₂

Using the first-principle calculations along with the quasi-harmonic Debye model, we explore the structural, thermodynamic, mechanical, and electronic properties of ZrW₂ intermetallic considering temperature or pressure effect. The computed equilibrium lattice parameter here is highly consistent with previous available results. The obtained formation enthalpy reveals that the ZrW₂ is structurally stable in the pressure range of 0 to 100 GPa. The pressure and temperature dependences of V/V ₀ ratio, constant volume specific heat capacity, thermal expansion coefficient, and Debye temperature of ZrW₂ have been obtained. The calculated minimum thermal conductivity k _min of ZrW₂ is fairly small and shows anisotropy, which implies that ZrW₂ has promising thermal-insulating application in engineering and may be competent for the thermal barrier materials. Moreover, from the results of elastic properties, we found the ZrW₂ is mechanically stable and exhibits elastic anisotropy and the extent of elastic anisotropy increases with pressure. Additionally, ZrW₂ shows ductile nature and its mechanical moduli all enhance as pressure increases, which is further confirmed by the findings from the electronic properties.