The vacany defects and nitrogen doping effects on the thermal conductivity of carbon nanotubes: molecular dynamics simulation

Abstract

Paper presented at the 7th International Conference on Heat Transfer, Fluid Mechanics and Thermodynamics, Turkey, 19-21 July, 2010.The influence of vacancy defects and nitrogen doping on the thermal conductivity of typical armchair (10,10) single­-walled carbon nanotubes is investigated using a molecular dynamics (MD) simulation. The second generation reactive empirical bond order potential and Tersoff potential are used to describe the interatomic intersections and the thermal conductivities are calculated using the Muller-Plathe approach (also called non-equilibrium MD simulation). Vacancy defects decrease the thermal conductivity whereas the substitution of nitrogen at vacancy sites improves the thermal conductivity. These results are useful for designs of thermal management networks, thermal rectifiers, and phonon devices which require extremely high thermal conductivity and structural stability.