Elastic and thermodynamic properties of ZrB2: First principle study

The structural parameters, elastic constants and thermodynamic properties of ZrB2 under pressure are investigated by using first-principles plane-wave pseudopotential density functional theory within the generalized gradient approximation (GGA). It is found that the elastic constants and the Debye temperature of ZrB2 increase monotonically and the anisotropies weaken with pressure. The thermal properties including the equation of state, the Grüneisen parameter γ, the anisotropies Δp, ΔS1 and ΔS2, the heat capacity at various pressures and temperatures are estimated.