Phonon Dispersion and Relaxation Time in Uranium Dioxide

Quantitative validation of the Boltzmann transport equation phonon thermal conductivity model under the single-mode relaxation time approximation

The phonon thermal conductivity of the Lennard-Jones argon face-centered cubic crystal is predicted between temperatures of 20 K and 80 K using the Boltzmann transport equation under the single-mode relaxation time approximation. The temperature and frequency dependencies of the phonon dispersion and phonon relaxation times are obtained from lattice-dynamics calculations based on the results of...

Lattice thermal conductivity of UO2 using ab-initio and classical molecular dynamics

We applied the non-equilibrium ab-initio molecular dynamics and predict the lattice thermal conductivity of the pristine uranium dioxide for up to 2000 K. We also use the equilibrium classical molecular dynamics and heat-current autocorrelation decay theory to decompose the lattice thermal conductivity into acoustic and optical components. The predicted optical phonon transport is temperature i...

Theory of Nonlinear s-Polarized Phonon-Polaritons in Multilayered Structures

A theory is presented for the dispersion relations of the nonlinear phonon-polaritons arising when phonons are coupled to the electromagnetic waves in multilayered structures of nonlinear materials. The calculations are applied to a multilayered structure consisting of a thin film surrounded by semi-infinite bounding media where each layer may have a frequency dependent dielectric function and ...

Role of phonon dispersion in studying phonon mean free paths in skutterudites

Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. Experimental thermal conductivity of bulk materials are often modeled using Debye approximation together with funct...

Spectroscopic studies, phonon dispersion and heat capacity of poly (vinylidene chloride)