Abstract

RUIZ, Carlos M  and  OSORIO-GUILLEN, Jorge M. Theoretical study of the elastic properties of the minerals Cu₃TMSe₄ (TM = V, Nb, Ta) by means of atomistic first-principles calculations. ing.cienc. [online]. 2011, vol.7, n.13, pp.131-150. ISSN 1794-9165.

The elastic properties of the family of isostructural minerals Cu₃VSe₄, Cu₃NbSe₄and Cu₃TaSe₄have been calculated for the first time using the state of the art in first-principles atomistic calculations, using Density Functional Theory and the Generalized Gradient Approximation for the exchangecorrelation energy functional. The elastic properties calculated are bulk modulus (B), the elastic constants (c₁₁, c₁₂ and c₄₄), the Zener anisotropy factor (A), the isotropic shear modulus (G), the Young modulus (Y), and the Poisson ratio (ν). By means of these quantities we also computed other thermodynamic properties such as the average transversal (s_t) and longitudinal (s_l) sound velocities and the Debye temperature (Θ_D). The calculated values of B, c₁₁, c₁₂ and c₄₄, G, Y and ν lead us to the conclusion that these compounds are compressible, fragile and brittle.

Keywords : elastic properties; elastic constants; mechanical properties; density functional theory.

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