Bulk modulus and hardness of chalcopyrite structured solids

The bulk modulus and microhardness can be represented by an empirical linear relation that is a simple function of melting temperature Tm, atomic volume Ω and product of ionic charges (Z1Z2Z3). Values of bulk modulus B and microhardness H of AIBIIIC2VI and AIIBIVC2V chalcopyrite semiconductors exhibit a linear relationship when plotted against the kBTm/Ω (kB = Boltzmann's constant), but fall on two straight lines according to the product of ionic charges of the compounds. This correlation is similar in form to other correlations in the literature for diffusion data of materials that indicate the significance of the melting temperature as a scaling or lattice dynamic properties of materials. The calculated results are compared with available experimental data and previous calculations based on phenomenological models.

Experimental values of bulk modulus B and microhardness H of AIBIIIC2VI and AIIBIVC2V chalcopyrite semiconductors exhibit a linear relationship when plotted against the kBTm/Ω (kB = Boltzmann's constant), but fall on two straight lines according to the product of ionic charges of the compounds.Figure optionsDownload as PowerPoint slideHighlights
► Elastic moduli of chalcopyrites are investigated with the help of ionic charge theory.
► Only the kBTm/Ω normalization is required as input.
► The method turns out to be widely applicable.