Predicting phonon dispersion relations and lifetimes from the spectral energy density
By John A. Thomas, J. Turney, Ryan M. Iutzi, Cristina H. Amon, A. McGaughey. 2010
310 citations recorded by the source corpus.
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.
Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/0c82d7c0669dfdfb6f5566627ca26d8d96f5a777
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In Atomic and Molecular Physics, and Optics
In Materials Chemistry
Citations in the corpus
- Physical Origins of Thermal Properties of Cement Paste (2015, background): “As observed in many glass-forming materials such as polybutadiene, polystyrene [53], LiCl [61], and B2O3 [62], ωBP is usually found to be shifted to lower frequencies with increasing temperature.”