Fracture behavior dependent on crack-tip shapes in nanoscale crack-defect monolayer boron nitride sheets

ABSTRACT Nanoscale defects, including cracks, circular holes, and the triangular-shaped defects, often occur in the growth of boron nitride nanosheets (BNNS). In this study, the fracture behavior of chiral BNNS with different crack-tip shapes and the interactions of nanoscale crack-defects are studied using molecular dynamics (MD) simulations and finite element (FE) analysis. Both MD and FE results indicate that the fracture strength of BNNS with two crack tips (t = 2) is significantly higher than that with one crack tip (t = 1), in which the difference in zigzag (ZZ) direction is more obvious than that in armchair (AC) direction, mainly due to the fact that the change of bond angles near the crack tips is more substantial in the ZZ direction than those in the AC direction. Our results show that the fracture strength of BNNS strongly depends on crack-tip shapes, chiral angles, the defect-to-crack tip spacing and deflection angles. Checking against the current MD simulations and FE analysis shows the present results are reasonable. This study should be of great importance for enhancing the fracture performance of BNNS by modulating their crack-tip shapes and the interactions of nanoscale crack-defects. Graphical abstract