Atomistic details of grain, crack, and notch effect on the mechanical behavior and fracture mechanisms of monolayer silicon carbide

Recently, sp2-hybridized single-layer SiC, analogous to graphene, has received much attention in nanoelectronics and nanoelectromechanical systems because of its remarkable thermal, electrical, and mechanical properties. However, the unique properties and related applications strongly depend on the growth of a single-crystal and large-area two-dimensional SiC. The majority of synthesized SiC monolayers exhibit a natural polycrystalline structure, comprising single-crystalline grains with diverse sizes and orientations. Moreover, the emergence of structural defects, including cracks and notches, poses challenges that are difficult to overcome during both the fabrication and subsequent processing stages. In this paper, we explore the atomistic details of grain, crack, and notch effect on the mechanical behaviors and fracture mechanisms of single-layer SiC using molecular dynamics simulations. Increasing grain size from 2 nm to 35 nm gradually increases the elastic modulus and fracture strength, which fits well with the inverse Pseudo Hall-Petch relationship. However, an anomalous trend of decreasing as well as increasing fracture strain is observed with the increasing grain size. For polycrystalline SiC with a 2 nm grain size, the elastic modulus and fracture strength are roughly 87% and 41% of those observed in single-crystalline SiC. Notably, when comparing the impact of rectangular crack and circular notch defects, the circular notch exhibited a more pronounced effect in diminishing mechanical behavior under both armchair and zigzag orientational loading. The circular notch produces considerable amorphization around the notch, but the rectangular crack does not show any significant dislocation or amorphization around the crack. The critical stress intensity factor, energy release rate, radial distribution function, and potential energy per atom are calculated to explain all the fracture properties. The effect of temperature and strain rate is also investigated for all the defectinduced samples. Overall, our results provide new insight and understanding of the mechanical behavior and fracture mechanisms of polycrystalline, crack- and notch-induced SiC, and set a standard for making and designing new nanodevices and nanostructures made of SiC.