Effect of Diameter, Temperature, and Boundary Defects on the Mechanical Properties of Single Wall Carbon Nanotubes by Molecular Dynamic Simulation

Abstract

An intensive study on the effects of diameter, operating temperature, and boundary defects on the tensile mechanical properties of a single-walled carbon nanotube (SWCNT) has been presented here. The studies have been carried out numerically using Adaptive Intermolecular Reactive Empirical Bond Order potential in largescale atomic/molecular massively parallel simulator (LAMMPS) software. Young's modulus has been observed to increase with the increase in tube diameter of the single-walled carbon nanotube samples with both armchair and zigzag defects. The operating temperature has been shown to affect the mechanical properties of the samples investigated significantly. Including the defects in the armchair reduces the mechanical strength of the SWCNT under tensile loading, but the zigzag tube shows an increase in mechanical strength. The findings of this study will facilitate a better understanding of the effect of different geometric and environmental parameters on the mechanical properties of SWCNTs, thus aiding in the product design with SWCNTs for a particular implementation field.