Ab initio evaluation of the electron-ion energy transfer rate in a non-equilibrium warm dense metal
arxiv(2024)
摘要
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.
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