Investigating the Effect of Structural Modifications on Mechanical Properties of Carbon Nanotubes under Tensile Loading Using Molecular Dynamics Simulations

Abstract

The discovery of Carbon Nanotubes (CNT) has opened the doors for revolutionary applications in the mechanical, aerospace, and electrical sectors. However, to fully utilize the potential of carbon nanotubes, there is a persisting need to identify all sorts of structural modifications that can be observed in any type of manufacturing procedure for CNTs. Thus, the presented study investigates the mechanical properties of CNTs with variable waviness and defect density. Furthermore, the study is performed using classical Molecular Dynamics simulations (MD). The structures are then characterized with single or multiple vacancy defects along the axis of the nanotube structure, which is modeled as wavy structures to replicate their natural structure. After the simulation results were analyzed, it was observed that the increase in the surrounding temperature from 300K to 1500K reduces the overall tensile strength of the CNT sample from 89-47 GPa. However, introducing a single vacancy defect to the same structures was shown to reduce the tensile strength to 41 GPa at 1500K and 62 GPa at 300K.