Ab initio evaluation of the electron-ion energy transfer rate in a non-equilibrium warm dense metal

Abstract

Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature situation still remains an open and challenging problem even though various theoretical efforts have been made. Here, following our recent work [Zhang et al., Materials 15, 1902 (2022)], we take an approach combining finite temperature DFT-MD and corresponding density functional perturbation theory to evaluate the electron-ion coupling factors in the warm dense regime. The use of density-temperature-dependent Eliashberg functions and electron density of states are highlighted. Good agreement of our DFT based results can be observed with recent data by Simoni et al. [Phys. Rev. Lett. 122, 205001 (2019)]. For a proof of concept, we use our newly obtained energy transfer rates to discuss temperature equilibration in warm dense aluminum.