Investigation into the fracture mechanism and thermal conductivity of borophene nanofilm; a reactive molecular dynamics simulation

In the present work, we carry out reactive molecular dynamics simulations to investigate the fracture and thermal behavior of borophene nanofilms. First, we focus on mode I fracture of polycrystalline models with different grain sizes and study the crack propagation behavior of polycrystalline borophene sheets with various initial edge crack sizes under mixed-mode loading. The effect of the misorientation angle of each lattice on the crack propagation was also considered. We find that the single primary crack bifurcates into two or more branches under mixed-mode loading conditions when the speed of the crack exceed a certain level. This tendency is independent of the initial crack size and the strain rates. Secondly, we take advantage of equilibrium molecular dynamics (EMD) to study the thermal behavior of pristine borophene and predict a thermal conductivity of pristine borophene with honeycomb atomic pattern of 35 +/- 10 W m(-1)K(-1).