Role of Interatomic Potentials in Simulation of Thermal Transport in Carbon Nanotubes

Interatomic potentials, which describe interactions between elements of nanosystems, are crucial in theoretical study of their physical properties. We focus on two well known empirical potentials, i.e. Tersoff's and Brenner's potentials, and compare their performance in calculation of thermal transport in carbon nanotubes. In this way, we study the temperature and diameter dependence of thermal conductivity of single walled armchair carbon nanotube by using the mentioned interatomic potentials. We take advantage of direct non-equilibrium molecular dynamics simulation, which well resembles the experimental set up for thermal conductivity measurement. The results show that increasing the temperature increases the conductivity in contrast with diameter growth which decreases the thermal conductivity. It is important to note that both interatomic potentials describe the system behavior very well, however they lead to different conductivity values. It is found that the difference between the performance of studied potentials can be seen more obviously in longer tubes. We also observe a peak in thermal conductivity by increasing system temperature. System is deformed at T≈1000 K, when Tersoff's potential is employed for description of interactions. While its instability occurs at higher temperature (T≈1600 K), when we try to simulate system by Brenner's potential.