Thermal conduction in carbon nanotubes was simulated by using non-equilibrium molecular dynamics method with a reactive bond order potential. Thermal conductivities of carbon nanotubes with and without defects were calculated for comparison. An orthogonal array testing strategy was employed. In calculations it greatly saved experimental effort and identified the degree of influence of such structural factors as defect type, tube length, tube radius, etc. upon the thermal conductivity of tube. The effects of three types of point defect: vacancy, doping and adsorption were primarily studied, and the ambient temperature factor was also analyzed. The simulation results showed that the thermal conductivity of carbon nanotubes with defects decreased significantly, due to point defects, compared with that of perfect carbon nanotubes. The defect type had the greatest influence upon the decrease in thermal conductivity and had, as the second and third greatest influences, respectively, the radius and the length of carbon nanotubes. The degrees of influence of the above types of point defect were in the order: vacancy > doping > adsorption. Different types of point defects had different effects upon tubes at different ambient temperatures.

Research on the Influences of Point Defects on the Thermal Conductivity of Carbon Nanotube by Simulation with Orthogonal Array Testing Strategy. W.Li, Y.H.Feng, Y.Chen, X.X.Zhang: Acta Physica Sinica, 2012, 61[13], 136102