Computational analyses of mechanical performance of carbon nanotube with defects

Abstract

The discovery of carbon nanotubes (CNTs) in 1991 has made big impacts to the current society. They have been subjected to numerous tests to establish their mechanical properties as well as electrical properties. Even though many tests have been conducted independently by many research bodies, their results on Young’s modulus and tensile strength have differed greatly from one and other.

In this report, three different types of molecular dynamics (MD) simulations are performed on a (10, 10) single-walled carbon nanotube under axial tension using Large-scale Atomic/Molecular Massively Parallel Simulator. They are namely, a study on vacancy defects along the axial direction on CNT, a study on vacancy defects along the circumferential direction on CNT and lastly, a study on the position of the vacancy defects located at different positions on CNT.

The studies are done in order to obtain the stress –strain relationship from elastic deformation to rapture under axial tension. The findings of ultimate tensile strength and Young’s modulus from the results obtained and inferences from the several MD simulation analyses are discussed.