The influence of vacancy defects and nitrogen doping on the thermal conductivity of typical armchair (10, 10) single-walled carbon nanotubes was investigated using molecular dynamics simulation. The second-generation reactive empirical bond order potential and Tersoff potential were used to describe the interatomic interactions and the thermal conductivities were calculated using the Muller-Plathe approach (also called non-equilibrium molecular dynamics simulation). Vacancy defects decrease the thermal conductivity whereas the substitution of nitrogen at vacancy sites improves the thermal conductivity. Quantum correction of the calculated results produces a thermal conductance temperature dependence that was in qualitative agreement with experimental data.

The Effects of Vacancy Defects and Nitrogen Doping on the Thermal Conductivity of Armchair (10, 10) Single-Wall Carbon Nanotubes. S.K.Chien, Y.T.Yang, C.K.Chen: Solid State Communications, 2011, 151[14-15], 1004-8