Simulation of mechanical properties of single-walled and double-walled carbon nanotubes by molecular dynamics
We have investigated the Youngs modulus of carbon nanotubes (CNTs) under axial tension using the classical molecular dynamics (MD) simulation method. The interaction force between atoms is modeled by the empirical bond-order Tersoff-Brenner potential coupled with the Lennard-Jones potential. Two types of CNTs, armchair single-walled carbon nanotubes (SWCNTs), armchair@armchair double-walled carbon nanotubes (DWCNTs), are calculated, respectively. The computational results show that the Youngs modulus of CNTs vary with the tube radius. With increasing tube radius, the Youngs modulus of both SWCNTs and DWCNTs increase monotonically. But the dependence of the Youngs modulus of CNTs on the tube radius is remarkable only for small values of the tube radius. From the simulation, the Youngs modulus of DWCNTs is less than that of its isolated outer tube lightly, and bigger than that of its isolated inner tube.
molecular dynamics simulation double-walled carbon nanotubes Young’s modulus
Song Hai-yang Zha Xin-wei
Department of Applied Mathematics and Physics, Xi’an Institute of Posts and Telecommunications, Xi’an 710121, P R China
国际会议
郑州
英文
2007-10-23（万方平台首次上网日期，不代表论文的发表时间）