Impact of topological line defects on wall roughness and thermal conductivity of carbon nanotubes: A molecular dynamics study

Understanding the influence of defects on thermal conductivity of nanowires and nanomaterials is important due to its application for heat management in the nanodevices. In the present study, we investigate the influence of topological line defects on thermal conductivity of single-walled carbon nanotube (SWCNT) through molecular dynamics simulations. To model interaction between carbon atoms in the carbon nanotube, we employed the three-body Tersoff potential. Thermal conductivity was obtained in situations, which the 5-8-5 defects have been distributed with several patterns on the surface of carbon nanotube (CNT). We examined the impact of defect concentration and found that thermal conductivity decreases with increasing defect concentration. We also investigated the effects of length, temperature and the temperature difference between two ends of carbon nanotube on its thermal conductivity. The increase of length leads to an increment in thermal conductivity, while the increase of temperature causes thermal conductivity decreases. The cross-section of the nanotubes changes with the pattern of defect. Our results can be applicable in the heat management of carbon nanotube-based nanodevices.