Mechanical Properties of the Boron Nitride Analog of Graphyne: Scaling Laws and Failure Patterns

Recent years have witnessed the explosive growth of interest in novel two-dimensional materials beyond graphene, such as the boron nitride analogue BNyne. Here, the authors perform steered molecular dynamics (MD) simulations to probe the structure, mechanical properties, and failure of BNyne with a range of triple-single-bond linker numbers. The authors develop a set of general scaling laws for the cumulative effects of linkers based on MD, allowing extrapolation to extended BNynes. Results indicate that the number of linkers, and thus density, is a vital metric of material strength and stiffness. We find that BNyne is stronger in the armchair direction but stiffer in the zigzag direction. These findings are promising as the application of this strong, anisotropic 2D material becomes closer to reality.