Pristine study of axial tensile strain energy curve for single-walled carbon nanotube using molecular dynamics simulation

Abstract

Although the discovery of carbon nanotube was dated back in 1952 by Radushkevich and Lukyanovich, it has attracted attention of the industrial and scientific communities only when Iijima succeeded in synthesizing the first Multi-Walled Carbon Nanotubes (MWCNTs) in 1991. The unique properties of carbon nanotubes, in particular mechanical, have sparked designing, fabrication and commercialization of robust carbon nanotube based materials. The robustness of any material, i.e., the mechanical properties, is in factgreatly affected by the presence of defects. In this paper, one of the mechanical properties for the zigzag type Single Walled Carbon Nanotubes (SWCNTs) is studied. The strain energy curve under axial tensile loads is determined by using the Molecular Dynamics (MD) simulation. The interaction force between atoms is modeled by using the second-generation of Reactive Empirical Bond-Order (REBO) potential coupled with the Lennard-Jones potential. The validation with Young's modulus is presented and discussed. The effect of the size of the tube diameter of SWCNT on the strain energy curve is also discussed.