Abstract
Hexagonal boron nitride (h-BN) is a promising 2D material due to its outstanding mechanical and thermal properties. In the present study, we use molecular dynamics simulations to investigate the influence of porosity and temperature on the mechanical characteristics of h-BN based on uniaxial and biaxial tensions. Meanwhile, the progression of the microstructure of h-BN up to fracture is studied in order to clarify its fractures mechanism during the tension process. Our results reveal that depending on the porosity and tensile direction, the phase transition occurs more or less. The strength, and Young's modulus of h-BN membranes reduce as increasing porosity. Due to the presence of the pores, the most substantial stresses will be centred around the pores site in the tensile test. Then the fracture starts on the pore edge and spreads preferentially along the zigzag direction of h-BN. Furthermore, fracture strain, strength, and Young's modulus decrease when the temperature rises. In addition, the non-equilibrium molecular dynamics (NEMD) simulations are performed to investigate the influence of various porosities and temperatures on the thermal conductivity of h-BN membranes. The results reveal that the thermal conductivity is greatly reduced by nanoporous. The higher the porosity, the lower the thermal conductivity. The vibration density of states of h-BN membranes is calculated; the result suggests that the defects might reduce the phonon mean free path because of the high collision of the phonons. These alterations represent the scattering influence of defects on phonons, which reduces phonon life and considerably lowers thermal conductivity. Moreover, the findings also proved that as temperature increases, the intrinsic thermal conductivity of h-BN decreases. The thermal conductivity and mechanical properties of the pristine h-BN thin film are interestingly equivalent in the zigzag and armchair orientations.