Thermal Conductivity of Carbon Nanotubes With Stone-Wales Defects

Thermal conductivity of (5,5) and (3,3) carbon nanotubes with Stone-Wales (SW) defects is investigated by molecular dynamics simulation. Non-equilibrium molecular dynamics method is employed and the reactive empirical bond order potential is chosen. In the simulation, the temperature difference is given by applying the Berendsen thermostat model to each end of carbon nanotubes (CNTs). The thermal conductivity is calculated by Fourier’s equation. Different from linear temperature distribution along the tube for perfect CNTs without defects, there is temperature jump at defects for CNTs with a SW defect. The defect acts as additional phonon scattering centers and result in a local higher temperature gradient, which leads to a higher resistance to heat flow across the defect and thus a reduction in the thermal conductivity of the tube. The rotation angle of a SW defect barely influences the thermal conductivity of the tube. Probably, the thermal conductivity of CNTs with SW defects is more sensitive to the defect concentration than the defect distribution.