Dataset for "Elastic properties of cubic silicon carbide with Si vacancies"

This dataset accompanies the publication: "Elastic properties of cubic silicon carbide with Si vacancies", by Carlos P. Herrero, Eduardo R. Hernandez and G. Herrero-Saboya. The abstract of the associated paper is as follows: We investigate how silicon vacancies modify the elastic response andmechanical stability of cubic 3C-SiC. Our approach combines classicaland path-integral molecular dynamics simulations based on an efficienttight-binding Hamiltonian, whose accuracy is validated againstdensity-functional-theory calculations. This framework enablesa quantitative assessment of nuclear quantum effects arising fromzero-point motion. Across a broad range of temperatures and hydrostaticpressures, spanning both tensile and compressive regimes, silicon vacanciesare found to substantially renormalize the elastic constantsC_{11}, C_{12}, and C_{44}, as well as the bulk modulus,relative to the defect-free crystal. Inclusion of nuclear quantum motionproduces an additional softening of these elastic properties, particularlyat low temperatures, demonstrating that quantum fluctuations makea measurable contribution to the mechanical response of defective SiC.Vacancies also affect the mechanical stability domain of 3C-SiC, loweringthe maximum sustainable tensile pressure by approximately 4 GPa for a defectconcentration of 0.016 per lattice site. These results reveal an interplaybetween point defects and quantum lattice fluctuations in determiningthe elastic behavior of SiC, providing microscopic insight relevant forboth extreme-environment structural applications and defect-basedquantum technologies.