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

Farrokh Yousefi,Farhad Khoeini

doi:10.1063/1.5089005

Abstract

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.

Highlights

Since the first report of synthesis of single-walled carbon nanotubes (SWCNTs)1 by Iijima, they have attracted many research works due to their crucial and unique properties such as optical,2–6 thermal,7–13 mechanical14–16 and electronics.17–24 they have the potential to use in bio and chemical sensors due to good sensitivity.25–27 With the continually decreasing size of chips and electronic devices, it rises a need to manage produced heat in the system
All of the non-equilibrium molecular dynamics simulations are carried out by Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS)55 as molecular dynamics package since the role of electrons in heat conduction of SWCNTs is much less than phonons
By using molecular dynamics simulation, we obtained the thermal conductivity of SWCNTs with 5-8-5 defects

Summary

Introduction

Since the first report of synthesis of single-walled carbon nanotubes (SWCNTs) by Iijima, they have attracted many research works due to their crucial and unique properties such as optical, thermal, mechanical and electronics. they have the potential to use in bio and chemical sensors due to good sensitivity. With the continually decreasing size of chips and electronic devices, it rises a need to manage produced heat in the system. Since the first report of synthesis of single-walled carbon nanotubes (SWCNTs) by Iijima, they have attracted many research works due to their crucial and unique properties such as optical, thermal, mechanical and electronics.. Since the first report of synthesis of single-walled carbon nanotubes (SWCNTs) by Iijima, they have attracted many research works due to their crucial and unique properties such as optical, thermal, mechanical and electronics.17–24 They have the potential to use in bio and chemical sensors due to good sensitivity.. To transport heat from the system efficiently, it should be used those materials with a high speed of sound. Carbon-based materials such as graphene and carbon nanotube can be an excellent candidate because of stiff sp bonds and have unusually high thermal conductivity.. Carbon-based materials such as graphene and carbon nanotube can be an excellent candidate because of stiff sp bonds and have unusually high thermal conductivity. The exceptionally superior thermal conductivity of nanotubes was examined in numerical investigations and experiments.

Methods

Results

Conclusion