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

By I. Shein, A. Ivanovskii. 2008

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We have performed accurate ab initio total energy calculations using the full-potential linearized augmented plane-wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange–correlation potential to systematically investigate elastic properties of 18 stable, metastable and hypothetical 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 monocrystalline MB2, the optimized lattice parameters, independent elastic constants (Cij), bulk moduli (B) and shear moduli (G) are obtained and analyzed in comparison with the available theoretical and experimental data. For the first time, numerical estimates of a set of elastic parameters of the polycrystalline MB2 ceramics (in the framework of the Voigt–Reuss–Hill approximation), namely bulk and shear moduli, compressibility (β), Young’s modulus (Y), Poisson’s ratio (ν) and Lamé coefficients (μ, λ), are performed.

Subfields: Condensed Matter Physics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/8653ce9de325a6640d86284c868d4cd607b567f8