Large-scale generation and characterization of amorphous boron nitride and its mechanical properties in atomistic simulations.

• 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]