使用分子动学方法研究碳纳米管的力学性质

Research on Mechanical Properties of Carbon Nanotube Using Molecular Dynamics

用分子动力学理论对单壁碳纳米管的机械性质进行了计算和分析。通过对直径为 1.2nm ,长度为 4 .7nm的拓扑结构为扶手椅形式的单壁碳纳米管进行分子动力学计算 ,得出其杨氏模量为 3.6 2TPa ,拉伸强度为 9.6GPa。从计算结果可以看出 ,单壁碳纳米管的杨氏模量和拉伸强度很高 ,比普通金属材料大 1～ 2个数量级 。

The mechanical properties of single wall carbon nanotube(SWCNT) are computed and analyzed by using molecular dynamics (MD) in this paper.After the MD simulation to an armchaired SWCNT which diameter is 1.2 nm and length is 4.7 nm,we find that its Young's modulus is 3.62 TPa,and tensile strength is 9.6 GPa.The simulation results show that the Young's modulus and tensile strength of SWCNT are 1～2 order higher than ordinary metal materials.Therefore we can draw a conclusion that CNTs are materials with superior mechanical properties.