Structural, elastic, and thermal properties of Laves phase ZrV2 under pressure.

The structural, electronic, elastic and some thermodynamic properties of the cubic C15 structure ZrV2 compound under pressure are investigated by first-principles calculations. Our results for the equilibrium unit cell volume, bulk modulus and band structure are consistent with the calculated and experimental results. Cubic ZrV2 is mechanically stable according to the elastic stability criteria and shows ductile with the G/B and Cauchy pressure analysis. Moreover the pressure and temperature dependence of the bulk modulus, specific heat, Debye temperature and thermal expansion coefficient are discussed, among them our calculated Debye temperature is in good agreement with experiments. [ABSTRACT FROM AUTHOR]