Date of Original Version

2-2010

Type

Article

Rights Management

©2010 The American Physical Society

Abstract or Description

We derive and validate a technique for predicting phonon dispersion relations and lifetimes from the atomic velocities in a crystal using the spectral energy density. This procedure, applied here to carbon nanotubes, incorporates the full anharmonicity of the atomic interactions into the lifetime and frequency predictions. It can also account for nonperiodic interactions between phonons and nonbonded molecules near the solid surface. We validate the technique using phonon properties obtained from anharmonic lattice dynamics calculations and thermal conductivities obtained from nonequilibrium molecular-dynamics simulation.

DOI

http://dx.doi.org/10.1103/PhysRevB.81.081411

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Published In

Physical Review B, 81, 081411.