Abstract
Elastic and thermodynamic properties of HfB 2 with AlB 2 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 HfB 2 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.
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