基于碳纳米管的三维纳米结构及其力学性能预测

摘要

To take full advantage of the excellent properties of carbon nanotube (CNT), a 3D CNT-based nanostructure was designed theoretically by orderly connecting CNTs with different diameters. It was validated by the first principle that the present nanostructure had stability with a minimum energy of the system. Finally, the Young's moduli and strength of the 3D CNT-based nanostructures under tension and compression were predicted using the molecular dynamics ( MD) method. The results show the moduli and strengths of the 3D CNT-based nanostructures can reach 185 ~260 GPa and 67 ~97 GPa. The 3D CNT-based nanostructures are more stable under compression for the existence of the supporting tube.%为了充分发挥碳纳米管优异的性能,在理论上设计出一种碳纳米管三维纳米结构,该三维纳米结构通过小直径碳纳米管和大直径碳纳米管连接而成。利用第一性原理对其进行了稳定性验证,通过分子动力学对不同直径的碳纳米管构建的三维纳米结构的拉伸和压缩力学性能进行了预测,发现该三维纳米结构的弹性模量可以达到185~260 GPa,强度可以达到67~97 GPa；由于支撑管的存在,压缩载荷作用下该三维纳米结构相较于无支撑结构更加稳定。