Investigation of Mechanical Behavior of Defective Carbon Nanotubes Using Molecular Dynamics Simulati

Carbon nanotubes (CNTs) having pristine structure (i.e., structure without any defect) hold very high mechanical properties. However, CNTs suffer from defects which can appear at production stage, purification stage or be deliberately introduced by irradiation with energetic particles or by chemical treatment. In this article, mechanical properties of single-walled nanotubes with defects are studied under both compressive and tensile loads using molecular dynamics (MD) simulations. Two types of defect- Stone-Wales and vacancy defects with different defect densities are considered for present investigation. Molecular simulations are carried out using the classical MD method. The Brenner potential is used for carbon-carbon interaction in the CNT. Temperature of the system is controlled by velocity scaling. Simulation results show that the defects have negligible effect on the modulus of elasticity of nanotubes. However, they have significant effect on the failure stress and strain of the nanotubes.