College of Water Resources and Architectural Engineering, Northwest A&F University, Yangling 712100, People's Republic of China. Research School of Engineering, the Australian National University, Canberra, ACT, 2601, Australia.
Nanotechnology. 2016 Jul 8;27(27):275701. doi: 10.1088/0957-4484/27/27/275701. Epub 2016 May 23.
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 2sp(2) covalent carbon atoms, SLBP is formed with 3sp(3) 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.
少层黑磷材料由于其特殊的电子性质而引起了广泛关注。因此，已经理论上构建了单层黑磷（SLBP）纳米管。还对这种黑磷纳米管（BPNT）的相应电子性质进行了数值评估。然而，与由 2sp(2) 共价碳原子形成的石墨烯不同，SLBP 由 3sp(3) 键合原子形成。这意味着 SLBP 的结构将具有比碳纳米管更低的杨氏模量和机械强度。在这项研究中，进行了分子动力学模拟，以研究直径、长度、加载速度和温度因素对 BPNT 强度和稳定性的影响。这些结果是研究作为纳米器件组件的 BPNT 的其他物理性质的基础。例如，BPNT 的屈曲先于断裂发生，在此之前，纳米结构的轴向应变非常小。对于相同的 BPNT，较高的加载速度会导致较低的临界轴向应变，并且具有较低轴向应变的纳米管仍可以在较高温度下保持稳定。
