Multi-scale investigation of the mechanical-structural hallmarks of cubic-silicon-carbide under elevated pressures: Hirshfeld topological surfaces-first principles synergic approach

Abstract

The pressure-induced evolution of cubic-silicon-carbide (3 C-SiC) crystal structure, elastic constants, and bond lengths are systematically elucidated, shedding light on its behavior across a wide range of thermodynamic states. The study employs a Hirshfeld topological surfaces-first principles synergic approach to comprehensively analyze the structure and thermal, and elastic hallmarks of 3 C-SiC single crystal under elevated pressure. The study reveals intricate details regarding the pressure-density relationship, providing valuable perceptions into the single crystal response to external stimuli. In particular, the elastic properties, including Young's- (320<Y<339 GPa), shear-modulus (179<S<195 GPa), and Poisson's-ratio (0.248<σ<0.370), are explored in depth as a function of applied stress, offering a inclusive insights of the material's response to external stimuli. The analysis also explored the Hirshfeld surfaces including the globularity and asphericity of both the unit cell and individual SiC molecules. The universal anisotropy index, a crucial parameter for understanding material anisotropy, is also computed. The increasing globularity, particularly at the molecular level, may enhance force distribution in the crystal lattice, potentially affecting both bond lengths and elasticity and promoting isotropic behavior. The constant unit cell asphericity indicates a resilient structural response to pressure variations, suggesting stability in bond lengths and potential influence on the elastic behavior of 3 C-SiC crystal. The study focuses on advanced materials and computational methods, providing helpful inspirations into the performance of 3 C-SiC under elevated pressure relevant to various technological domains.