The defect-induced fracture behaviors of hexagonal boron-nitride monolayer nanosheets under uniaxial tension

QL Xiong and ZH Li and XG Tian, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 48, 375502 (2015).

DOI: 10.1088/0022-3727/48/37/375502

Due to its excellent mechanical and electrical insulating properties, the hexagonal boron-nitride (h-BN) monolayer nanosheet is regarded as a complementary addition to graphene. However, its mechanical strength can be significantly affected by various defects pre-existing in it, such as a Stone-Wales defect, a vacancy defect, an atomic anti-site defect, etc. In this work, the influences of various pre-existing defects on the fracture behaviors of an h-BN monolayer nanosheet are investigated carefully using molecular dynamics simulation. The results show that the nucleation and evolution of a fracture induced by defects in the h-BN monolayer nanosheet are directional, and that the crack always starts from the location which has a weak bond energy. An unexpected observation is that the defect propagates mostly in the zigzag direction but occasionally in the armchair direction. The fracture strength and the fracture strain of the h-BN monolayer nanosheet are reduced at different extents due to the various pre-existing defects. Additionally, for the defective h-BN monolayer nanosheets, the fracture strength and strain measured in the armchair direction is much higher than the strength found in the zigzag direction. However, the strengths measured in the armchair and zigzag directions for the defect-free h-BN monolayer nanosheets almost are identical which implies that the armchair direction has a stronger ability to resist various defects compared to the zigzag direction.

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