Strength and stability analysis of a single-walled black phosphorus tube under axial compression

Abstract

Few-layered black phosphorus materials currently attract much attention due to their special electronic properties. As a consequence, a single-layer black phosphorus (SLBP) nanotube has been theoretically built. The corresponding electronic properties of such a black phosphorus nanotube (BPNT) were also evaluated numerically. However, unlike graphene formed with 2sp2 covalent carbon atoms, SLBP is formed with 3sp3 bonded atoms. It means that the structure from SLBP will possess lower Young's modulus and mechanical strength than those of carbon nanotubes. In this study, molecular dynamics simulation is performed to investigate the strength and stability of BPNTs affected by the factors of diameter, length, loading speed and temperature. Results are fundamental for investigating the other physical properties of a BPNT acting as a component in a nanodevice. For example, buckling of the BPNT happens earlier than fracture, before which the nanostructure has very small axial strain. For the same BPNT, a higher load speed results in lower critical axial strain and a nanotube with lower axial strain can still be stable at a higher temperature.