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• A simple and efficient method for generating and characterizing the microstructure of a -BN is proposed based on the classical molecular dynamics simulation. • Various densities and microstructures of a -BN could be successfully generated, which is mainly composed of the B 3 N 3 hexagonal ring. • High-density a -BN obtained from either high annealing temperature or high initial density, possesses high Young's modulus and fracture strength. • During the tensile process, the micro-voids in high-density of a -BN gradually undergoes expansion, elongation, mergence stages, and the fracture of a -BN. In this paper, a simple and effective strategy for generating the microstructure of a -BN is firstly proposed based on classical molecular dynamics methods, and then is validated by characterizing the microstructure. The characterization analysis show that: i) a -BN with different densities and microstructures could be successfully generated mainly composed of the B 3 N 3 hexagonal ring; ii) a- BN constructed by the combinations of the basic structural units with small size is more reasonable; iii) high-density a -BN, obtained at either high annealing temperature or high initial density, has discretely distributed micro-voids with larger scattering size distribution. The microstructure of the generated a- BN is subjected to tensile loading simulation, and the results showed the Young's modulus and fracture strength increase with increasing annealing temperature or initial density. During the tensile process, the micro-voids in high-density of a -BN gradually undergoes expansion, elongation, and mergence stages, and the ultimate fracture of a -BN. [ABSTRACT FROM AUTHOR]

• The influence of various factors on mechanical properties of h -BNNS are systematically investigated via classical MD simulations. • The effect of temperature and the ratio of circular-region radius to nanoindenter radius are greater than other factors. • Failure mechanism of mono-layer h -BNNS starts with discrete point defects, gradually expands and merges to form hole defects, and causes structural fracture. • Fracture mode of multi-layer h -BNNS will translate from the bottom-top failure to the top–bottom failure accompanying with increasing thickness. Hexagonal boron nitride nanosheets (h -BNNS) is one kind of promising 2D materials due to its outstanding mechanical properties especially at elevated temperature. However, the experimentally measured mechanical properties of h -BNNS have great dispersions due to the intricate experimental measurement conditions. In the present study, the classical molecular dynamics simulations are performed to study the effect of various experimental factors on the mechanical properties of h -BNNS based on nanoindentation, including: size, temperature, loading rate of nanoindenter, ratio of circular-region radius to nanoindenter radius, and thickness (the number of layers). Meanwhile, the evolution of microstructure of h -BNNS up to fracture are investigated to elucidate its fracture mechanism during nanoindentation process. The results indicate that the Young's modulus and fracture strength of h -BNNS gradually decreases with the increasing temperature, and the mechanical properties of h -BNNS remain relatively stable when the ratio of circular-region radius to nanoindenter radius and the circular-region radius is bigger than 10 and 18 nm, respectively. Based on the evolutionary process of the microstructure of h -BNNS, the results not only show the failure process of h -BNNS, but also reveal the conversion of the fracture mode in multi-layer h -BNNS, that is, it will be translated from the bottom-top to the top–bottom fracture with increasing thickness. [ABSTRACT FROM AUTHOR]