Role of grain boundaries on the thermal properties of carbon nanotubes

Abstract

Carbon nanotubes (CNTs) do not exist in their pristine form naturally and they have certain types of defects. In comparison to all other types of defects, grain boundary (GB) defects may affect the thermal conductivity of CNTs significantly and the study of thermal properties of CNTs containing GB is essential. In this work, Fourier's law and Reverse Non-Equilibrium Molecular Dynamics (RNEMD) method have been applied on CNTs based on adaptive intermolecular reactive empirical bond order force field potential to calculate their thermal conductivities. The current results reveal the deviation of thermal conductivities of defective CNTs pristine ones. © 2019 Elsevier Ltd. All rights reserved.