Effect of electron-phonon coupling on thermal transport in metals: a Monte Carlo approach for solving the coupled electron-phonon Boltzmann transport equations

Abstract

In this work, the effect of electron-phonon (e-ph) coupling on both electron and phonon transport of metals is investigated via first principles calculations. A Monte-Carlo (MC) approach for solving the coupled electron-phonon Boltzmann transport equations is developed to investigate thermal conductivity of metals. In this approach, the anisotropic electron band structure, phonon dispersion in the full Brillouin zone, and mode-dependent thermal relaxation time of electrons and phonons are calculated from first principles. Using this approach, MC simulations of coupled e-ph thermal transport at different temperatures in α-U and Ag are performed. These two materials were selected as a way to demonstrate the applicability of the method in different fields. The results indicate that the electron relaxation time due to phonon scattering is orders of magnitude smaller than the phonon relaxation time due to electron scattering. The results also show that, in phonon thermal transport, the impact of ph-e scattering is almost negligible and the ph-ph scattering dominates phonon transport. At high temperature, the electrons dominate thermal transport in both α-U and Ag. However, at low temperature, the phonon contribution to the total thermal conductivity of α-U is significant. Moreover, the Lorenz ratio deviates from the Sommerfeld value at low to intermediate temperatures, where the Wiedemann-Franz law is not applicable. Finally, we show that the Ag electronic thermal conductivity shows a stronger size effect than its phonon thermal conductivity.