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 Gruneisen parameter gamma, the anisotropies Delta(p), Delta(S1) and Delta(S2), the heat capacity at various pressures and temperatures are estimated. (C) 2009 Published by Elsevier B.V.