Phonon transmission through defects in carbon nanotubes from first principles

2008/01/30 by Natalio Mingo, Derek A. Stewart, David Broido +1 · 1 citation
Materials Science · Physics and Astronomy · #Carbon Nanotubes in Composites #Thermal properties of materials #Force Microscopy Techniques and Applications

paper · doi:10.1103/physrevb.77.033418

openalex publication_date 2008/01/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/22

Abstract

We compute the effect of different isolated defects on the phonon transmission through carbon nanotubes, using an ab initio density functional approach. The problem of translational and rotational invariance fulfillment in the nonperiodic system is solved via a Lagrange-multiplier symmetrization technique. The need for an ab initio approach is illustrated for the case of phonon transmission through a nitrogen substitutional impurity, for which no reliable empirical interatomic potentials exist. This opens an avenue for the accurate parameter-free study of phonon transport through general systems with arbitrary composition and structure, without any need for semiempirical potential descriptions.

Citations

• Nonequilibrium Green’s function approach to mesoscopic thermal transport
• Calculation of Si nanowire thermal conductivity using complete phonon dispersion relations
• Nanoscale thermal transport
• Thermal Conductance of an Individual Single-Wall Carbon Nanotube above Room Temperature
• Efficient index handling of multidimensional periodic boundary conditions

Cited by

• Carbon nanotube [wikipedia]