Atomic-scale computations of the lattice contribution to thermal conductivity of single-walled carbon nanotubes

The lattice contribution to thermal conductivity of single-walled carbon nanotubes with three different screw symmetry (chirality) is studied using the Green–Kubo relation from linear response theory and molecular dynamics based thermal current auto-correlation functions. The interactions between carbon atoms are analyzed using the Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential. The results obtained show that, due to an exponential-decay character of the long-time thermal current auto-correlation functions, quite accurate lattice thermal conductivities can be obtained using computational cells considerably smaller than the phonon mean free path. In addition, the computed lattice contributions to thermal conductivities are found to agree within a factor of two with their counterparts obtained using the Boltzmann transport equation. Also, chirality is found to affect lattice thermal conductivity by as much as 20%. © 2003 Elsevier B.V. All rights reserved.