On transversely isotropic mechanical properties of vacancy defected carbon nanotubes

Abstract

Molecular dynamics (MD) simulations with Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) force fields were conducted to determine the transversely isotropic elastic properties of carbon nanotubes (CNTs) containing vacancies. This is achieved by imposing axial extension, twist, in-plane biaxial tension and in-plane shear to the defective CNTs. The effects of vacancy concentrations, their position and the diameter of armchair CNTs were taken into consideration. It is revealed that the position of vacancies along the length of CNTs is the main influencing factor which governs the change in the properties of CNTs, especially for vacancy concentration of 1%. The current fundamental study highlights the important role played by vacancy defected CNTs in determining their mechanical behaviors as reinforcements in multifunctional nanocomposites.