Improved tensile and buckling behavior of defected carbon nanotubes utilizing boron nitride coating – A molecular dynamic study

Abstract

Synthesizing inorganic nanostructures such as boron nitride nanotubes (BNNTs) have led to immense studies due to their many interesting functional features such as piezoelectricity, high temperature resistance to oxygen, electrical insulation, high thermal conductivity and very long lengths as physical features. In order to utilize the superior properties of pristine and defected carbon nanotubes (CNTs), a hybrid nanotube is proposed in this study by forming BNNTs surface coating on the CNTs. The benefits of such coating on the tensile and buckling behavior of single-walled CNTs (SWCNTs) are illustrated through molecular dynamics (MD) simulations of the resulted nanostructures during the deformation. The AIREBO and Tersoff-Brenner potentials are employed to model the interatomic forces between the carbon and boron nitride atoms, respectively. The effects of chiral indices, aspect ratio, presence of mono-vacancy defects and coating dimension on coated/non-coated CNTs are examined. It is demonstrated that the coated defective CNTs exhibit remarkably enhanced ultimate strength, buckling load capacity and Young's modulus. The proposed coating not only enhances the mechanical properties of the resulted nanostructure, but also conceals it from few external factors impacting the behavior of the CNT such as humidity and high temperature.