Mechanical stability of a nanotube from monolayer black phosphorus with the [110] direction as the tube's circumference or generatrix.
Mechanical stability of a nanotube from monolayer black phosphorus with the [110] direction as the tube's circumference or generatrix.
复制标题
DOI：
10.1039/c7cp07662b
复制
发表时间：
2018-02
期刊：
影响因子：
--
通讯作者：
Zhiqiang Zhao;Hang Yin;K. Cai;Wanqi Zhou
中科院分区：
文献类型：
--
作者：
Zhiqiang Zhao;Hang Yin;K. Cai;Wanqi Zhou
黑磷（BP）的力学性能具有各向异性。相应地，同一BP带沿沿着不同方向弯曲形成的纳米管的性质也不同。当沿着[110]方向弯曲带时（即，楼梯方向），或沿着其垂直方向（即，ps方向），可以获得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，对于直径相近的s-BPNT，s-BPNT的热稳定性弱于a-BPNT（扶手椅型），但强于ps-BPNT，z-BPNT（锯齿型）的热稳定性最弱。一般来说，a-BPNT具有较大的压缩或拉伸强度，而s-BPNT和ps-BPNT可以承受较大的变形。在单轴压缩条件下，s-BPNT在不同温度下具有两种不同的断裂模式。这些独特的性质说明了BPNTs在大变形纳米器件中的广泛应用。
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.