Abstract
The pressure-induced structural properties, anisotropic elasticity, ideal tensile and shear strengths of CuInS2 and CuInSe2 with ternary chalcopyrite structure are investigated by performing ab initio calculations. Single-crystal elastic constants, polycrystalline bulk modulus, shear modulus, Young's modulus, Poisson's ratio, the brittle/ductile characteristics and elastic wave velocities over different directions dependences on applied pressures up to 5 GPa are also successfully obtained. The calculated elastic constants indicate that both chalcopyrites should be stabilized mechanically up to 5 GPa, this result accords with energy dispersive X-ray diffraction (EDX) experimental findings in diamond anvil cells of Tinoco et al. And the anisotropy of the directional linear compressibility up to 5 GPa is also investigated. It turns out that both compounds possess inconspicuous elastic anisotropy under pressure. CuInS2 resists compression better than CuInSe2. Especially, the ideal tensile and shear strengths are predicted systematically, and it is demonstrated that CuInS2 exhibits greater ideal tensile and shear strengths than CuInSe2.
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