The effects of vacancy defects and nitrogen doping on the thermal conductivity of armchair (10,10) single-wall carbon nanotubes
SK Chien and YT Yang and CK Chen, SOLID STATE COMMUNICATIONS, 151, 1004-1008 (2011).
The influence of vacancy defects and nitrogen doping on the thermal conductivity of typical armchair (10, 10) single-walled carbon nanotubes is investigated using molecular dynamics (MD) simulation. The second- generation reactive empirical bond order potential and Tersoff potential are used to describe the interatomic interactions and the thermal conductivities are calculated using the Muller-Plathe approach (also called non-equilibrium MD 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 is in qualitative agreement with experimental data. (C) Crown Copyright 2011 Published by Elsevier Ltd. All rights reserved.
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