Effect of induced vacancy defects on the mechanical behavior of wavy single-walled carbon nanotubes

Abstract

This study utilized molecular dynamics simulations to assess the influence of structural alterations, such as waviness and vacancy defects, on the mechanical properties of carbon nanotubes. This work utilizes the LAMMPS simulation environment to compare models of carbon nanotubes, thus enabling the observation of fracture properties at an atomistic level. A comparative analysis was conducted on pristine straight carbon nanotubes and their wavy and defective counterparts. The study was divided into two stages: the initial stage revealed that straight carbon nanotubes exhibited superior mechanical strength when subjected to tensile loading. However, introducing waviness along the axis of the carbon nanotubes resulted in a significant reduction in strength. Subsequently, in the second stage, vacancy defects were introduced to the carbon nanotube structure, which were quantified by defect densities and plotted against the tensile strength of the carbon nanotubes. This analysis allowed for a deeper understanding of the correlation between the defect density and tensile strength of carbon nanotube structure. Finally, a relationship between the strain energy and temperature variation in carbon nanotubes was established, emphasizing the importance of temperature control in the applications and manufacturing processes of carbon nanotubes. Overall, this study provides valuable insights into the factors that can affect the mechanical properties of carbon nanotubes.