Molecular Dynamics Simulation of Temperature-Driven Dislocation Evolution in Si-C Bicrystal Structures

Bicrystal structures, composed of two distinct crystal orientations within a single material, have received significant attention due to their exceptional mechanical and structural properties, making them vital for diverse industrial applications. Their adaptability drives advancements in electronics and energy technologies, enhancing performance, efficiency, and sustainability. Defect evolution is a key determinant of their practical performance, which significantly influences their mechanical behavior. This study utilizes Molecular Dynamics (MD) simulations to analyze temperature-dependent dislocation defects and amorphization processes in silicon carbide (Si-C) bicrystals. Simulations were conducted in two phases: equilibrium and deformation. During the equilibrium phase, the total potential energy stabilized at -40476.152 eV after 1 ns, confirming system stability. In the deformation phase, external shear stress of 4.56 GPa induced 12 atomic dislocations at 300 K. Increasing the initial temperature intensified defect formation, with dislocation counts rising to 27 atoms at 1800 K. These results highlight the critical role of temperature in modulating the mechanical behavior of Si-C bicrystals. By fine-tuning temperature conditions, atomic-scale properties can be optimized to improve reliability and durability, facilitating their effective application in advanced technologies.