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We have performed accurate ab initio total energy calculations using thefull-potential linearized augmented plane wave (FP-LAPW) method with thegeneralized gradient approximation (GGA) for the exchange-correlation potentialto systematically investigate elastic properties of 18 stable, meta-stable andhypothetical hexagonal (AlB2-like) metal diborides MB2, where M = Na, Be, Mg,Ca, Al, Sc, Y, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W, Ag and Au. For monocrystallineMB2 the optimized lattice parameters, independent elastic constants (Cij), bulkmodules (B), shear modules (G) are obtained and analyzed in comparison with theavailable theoretical and experimental data. For the first time numericalestimates of a set of elastic parameters of the polycrystalline MB2 ceramics(in the framework of the Voigt-Reuss-Hill approximation), namely bulk and shearmodules, compressibility, Young's modules, Poisson's ratio, Lame's coefficientsare performed.

Elastic properties of mono- and polycrystalline hexagonal AlB2-like diborides of s, p and d metals from first-principles calculations