On transversely isotropic mechanical properties of vacancy defected carbon nanotubes

TL;DR

This study uses molecular dynamics simulations to analyze how vacancy defects affect the transversely isotropic elastic properties of carbon nanotubes, considering various defect positions, concentrations, and diameters.

Contribution

It provides new insights into the influence of vacancy positions and concentrations on the mechanical properties of defected CNTs, aiding their application in nanocomposites.

Findings

Vacancy position significantly impacts CNT properties.

Higher vacancy concentration alters mechanical behavior.

CNT diameter influences defect effects.

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.