Anisotropic crack propagation and self-healing mechanism of freestanding black phosphorus nanosheets

In this study, an indentation simulation is employed to study the anisotropic crack propagation and re-forming mechanism of freestanding black phosphorus (FBP) nanosheets by molecular dynamics simulation. The results indicate that the size of the FBP nanosheet decides the crack direction as well as the von Mises stress concentration. It is found that crack directions are not influenced by temperature. With increasing specimen size, the crack propagation rate is nearly the same as at the first stage of crack formation, while in the later stage, cracking develops very quickly in larger specimens. Especially, small FBP nanosheets almost re-form in a short time at ambient temperature. However, after being destroyed, the larger specimen has no possibility of recovery. Besides, when increasing the number of layers of FBP, the energy stored by the top layer and the system undergoing deformation increases. In addition, the specimen with two fixed edges is less stable, leading to increased stress and decreased Young's modulus compared with the specimen with four fixed edges.