Fracture Toughness Enhancement of Boron Nitride Nanosheets via Crack Edge Passivation Using Various Radicals

In this paper, classic mechanics-based approach was employed to predict the effect of crack edge passivation using different groups, viz. H, OH on the fracture properties of hexagonal boron nitride nanosheets (BNNS). The interaction between atoms was captured using reactive force field (ReaxFF) potential. In order to investigate fracture phenomenon in crack edge passivated BNNS, fully passivated configurations (H and OH radicals were attached to both sp hybridized N and B atoms) were considered. It was deduced from the results that the passivation of crack edge atoms in BNNS with various groups has enhancing effects on the fracture toughness in zigzag (ZZ) loading direction, while passivation has deteriorating effects in armchair (AC) loading direction. Results observed from this study will be utilizing the full capacity of BNNS nanosheets in different applications, e.g., nano-membrane for ion separation, drug delivery, nanocomposite, etc.