Quantum mechanical prediction of four-phonon scattering rates and reduced thermal conductivity of solids
By Tianli Feng, X. Ruan. 2015
236 citations recorded by the source corpus.
Recently, first principle-based predictions of lattice thermal conductivity $\ensuremath{\kappa}$ from perturbation theory have achieved significant success. However, it only includes three-phonon scattering due to the assumption that four-phonon and higher-order processes are generally unimportant. Also, directly evaluating the scattering rates of four-phonon and higher-order processes has been a long-standing challenge. In this work, however, we have developed a formalism to explicitly determine quantum mechanical scattering probability matrices for four-phonon scattering in the full Brillouin zone, and by mitigating the computational challenge we have directly calculated four-phonon scattering rates. We find that four-phonon scattering rates are comparable to three-phonon scattering rates at medium and high temperatures, and they increase quadratically with temperature. As a consequence, $\ensuremath{\kappa}$ of Lennard-Jones argon is reduced by more than 60% at 80 K when four-phonon scattering is included. Also, in less anharmonic materials---diamond, silicon, and germanium---$\ensuremath{\kappa}$ is still reduced considerably at high temperature by four-phonon scattering by using the classical Tersoff potentials. Also, the thermal conductivity of optical phonons is dominated by the fourth- and higher-orders phonon scattering even at low temperature.
Subfields: Geophysics, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/06c56c3b7df205a799deac4acd9534b65f9cc948
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Citations in the corpus
- Survey of ab initio phonon thermal transport (2018, methodology): “Furthermore, four-phonon scattering scales as u4, whereas three-phonon interactions scale as u2 [65,70].”
- Wigner Formulation of Thermal Transport in Solids (2021, background): “(42)) as well as for higher-than-third-order phonon scattering processes [20, 99] in the collision operator (38).”