Longitudinal thermal conductivity of Cu-SWCNT core-shell nanowire: Molecular dynamics simulations

Abstract

The phonon thermal conductivity of copper core and armchair single-walled carbon nanotube shell (Cu-SWCNT) coaxial nanostructure is presented using the non-equilibrium molecular dynamics (NEMD) simulations method. The study aims to investigate how the ultrathin Cu nanowire affects the thermal conductivity of Cu-SWCNT. The results have revealed that the thermal conductivity of Cu-SWCNT is more than two orders of magnitude higher than that of the Cu core with the contribution of the SWCNT shell. The influences of length, chirality, defect, and core filling on the thermal conductivity of Cu-SWCNT are studied using the two most used C-C potentials, the AIREBO and Tersoff potentials. The bare SWCNT and Cu-SWCNT simulation results revealed that the thermal conductivity using the AIREBO potential is lower than that of Tersoff. Although the thermal conductivity increases with the length of the coaxial tube, it decreases with the chirality and the filling ratio. Increasing the chirality of SWCNT and the Cu core-filling ratio can boost the core copper's contributions to the thermal conductivity, reducing the overall thermal conductivity. The lengths of the thermostat and buffer regions do not significantly affect the thermal conductivity. In addition, the vacancy concentration in heat flow regions effectively reduces thermal conductivity, whereas the vacancy in the thermostat regions does not have a significant effect. The thermal rectification factor defined as changing the imposed heat flux direction is up to 1.73%for the Cu-SWCNT and 2.63% for the SWCNT. © 2023 by Begell House, Inc.