Transversely isotropic thermal properties of carbon nanotubes containing vacancies

Abstract

In this work, the transversely isotropic thermal properties of carbon nanotubes (CNTs) containing vacancies were determined using molecular dynamics simulations with adaptive intermolecular reactive empirical bond-order force fields. The effects of vacancy concentrations, their position, and the diameter of armchair CNTs were taken into consideration. The current results reveal that vacancies affect (i) the axial coefficient of thermal expansion of the larger diameter CNTs and (ii) the thermal conductivities of the smaller diameter CNTs due to the phonon scattering from defect sides leading to a severe degradation in their thermal conductivity. The results also reveal that the position of vacancies along the length of CNTs is the main influencing factor which governs the change in the thermal properties of CNTs, especially for vacancy concentration of 1%. © 2018, Springer-Verlag GmbH Austria, part of Springer Nature.