Predicting phonon dispersion relations and lifetimes from the spectral energy density
Abstract
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.
- Publication:
-
Physical Review B
- Pub Date:
- February 2010
- DOI:
- 10.1103/PhysRevB.81.081411
- Bibcode:
- 2010PhRvB..81h1411T
- Keywords:
-
- 63.20.-e;
- 63.22.-m;
- 66.70.-f;
- Phonons in crystal lattices;
- Phonons or vibrational states in low-dimensional structures and nanoscale materials;
- Nonelectronic thermal conduction and heat-pulse propagation in solids;
- thermal waves