Heat conduction in carbon nanotubes was simulated using non-equilibrium molecular dynamics method with a reactive bond order potential. Combined with phonon spectrum analysis based upon first principles, thermal effects of three types of point defects such as doping, absorption and vacancy were analyzed. Influences of major factors including ambient temperature, length and radius of carbon nanotube were studied. Thermal conductivities of carbon nanotubes without defects were also calculated for comparison. Simulation results showed that a sharp jump in the temperature profile occurred at defect positions. The thermal conductivity of nanotubes decreased significantly due to point defects. The defect type played a more important role in the thermal conductivity than did the length or the radius of carbon nanotubes. The relative influences of three types of defect upon the thermal conductivity were: vacancy > doping > adsorption.

Influences of Doping, Adsorption and Vacancy Defects on Heat Conduction of Carbon Nanotubes. W.Li, Y.Feng, X.Zhang, Y.Chen: CIESC Journal, 2012, 63[S1], 75-83