Zhao Zhiqiang, Yin Hang, Cai Kun, Zhou Wanqi
College of Water Conservancy and Civil Engineering, Shandong Agricultural University, Tai'an 271018, China.
Phys Chem Chem Phys. 2018 Jan 31;20(5):3465-3473. doi: 10.1039/c7cp07662b.
The mechanical properties of black phosphorus (BP) are anisotropic. Correspondingly, the properties of the nanotubes formed by bending the same BP ribbon along different directions are different as well. When bending the ribbon along the [110] direction (i.e., stair direction), or along its perpendicular direction (i.e., ps-direction), s- or ps-BPNT can be obtained. The two types of BPNTs are investigated via molecular dynamics (MD) simulations on their thermal and mechanical properties. The results indicate that, for the thermal stability of the s-BPNTs with similar diameters, s-BPNT is weaker than a-BPNTs (armchair type) but stronger than ps-BPNT, and z-BPNT (zigzag type) is the weakest one. In general, a-BPNT has larger compressive or tensile strength, while s-BPNT and ps-BPNT can bear larger deformation. Under uniaxial compression, s-BPNT has two different breaking patterns at different temperatures. The peculiar properties illustrate the wider application of BPNTs in nanodevices under large deformation.
黑磷（BP）的力学性能具有各向异性。相应地，将同一BP带沿不同方向弯曲形成的纳米管的性能也不同。当沿[110]方向（即阶梯方向）或其垂直方向（即ps方向）弯曲带时，可以得到s-或ps-BPNT。通过分子动力学（MD）模拟研究了这两种类型的BPNTs的热性能和力学性能。结果表明，对于直径相似的s-BPNTs的热稳定性，s-BPNT比a-BPNTs（扶手椅型）弱，但比ps-BPNT强，而z-BPNT（锯齿型）是最弱的。一般来说，a-BPNT具有较大的抗压或抗拉强度，而s-BPNT和ps-BPNT能够承受较大的变形。在单轴压缩下，s-BPNT在不同温度下有两种不同的断裂模式。这些独特的性能说明了BPNTs在大变形纳米器件中的更广泛应用。
