First-principles study of the elastic and thermodynamic properties of HfB2 with AlB2 structure under high pressure

Elastic and thermodynamic properties of HfB2 with AlB2 structure under pressure are investigated by means of density functional theory method. The results at zero pressure are in good agreement with available theoretical and experimental values. The pressure dependence of elastic constants, bulk modulus and elastic anisotropy of HfB2 has been investigated. Through quasi-harmonic Debye model, the variations of the Debye temperature, heat capacity and thermal expansion with pressure and temperature are successfully obtained and discussed.

► The pressure dependence of elastic properties of HfB2 are studied theoretically.
► The change of elastic anisotropy of HfB2 with pressure is anaylsesd.
► Through quasi-harmonic Debye model, the variations of the Debye temperature, heat capacity and thermal expansion with pressure and temperature are firstly obtained and discussed.