Crack pathway analysis in graphene-like BC₃ nanosheets: Towards a deeper understanding

Carbon based two-dimensional (2D) nanostructures have exceptional mechanical properties. Analysis of crack pathway in 2D graphenic materials allows for developing crack arrestors. Herein, we serve Molecular Dynamics (MD) to simulate the fracture behavior of 2D graphene-like boron-carbide (BC₃) by manipulating the crack length (10, 20, 30, 40, and 50 Å) and the crack arrestor (circular and square). Young's modulus, the failure stress, failure strain, and fracture toughness of theoretically born BC₃ nanosheets were then captured. The crack arrestors were studied in three different states (constant position, as well as 4 and 6 Å from crack tips). Three factors, i.e. the stress, crack length, and geometry of nanosheets determined crack pathway considering zigzag and armchair directions. Overall, circular arrestors more severely affected the fracture toughness, failure stress and failure strain with respect to square ones; while Young's modulus variation followed an inverse trend. Moreover, the highest Young's modulus was detected for cracks having length of 10 Å. Fracture toughness increased upon increasing the crack length. In conclusion, the crack arrestors were promising for tuning the mechanical properties of 2D nanosheets.