Ab initio evaluation of the electron-ion energy transfer rate in a non-equilibrium warm dense metal
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| Main Authors: | , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866916092649144320 |
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| author | Zhang, Jia Qin, Rui Zhu, Wenjun Vorberger, Jan |
| author_facet | Zhang, Jia Qin, Rui Zhu, Wenjun Vorberger, Jan |
| contents | 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2401_08184 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Ab initio evaluation of the electron-ion energy transfer rate in a non-equilibrium warm dense metal Zhang, Jia Qin, Rui Zhu, Wenjun Vorberger, Jan Other Condensed Matter Computational Physics Plasma Physics 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. |
| title | Ab initio evaluation of the electron-ion energy transfer rate in a non-equilibrium warm dense metal |
| topic | Other Condensed Matter Computational Physics Plasma Physics |
| url | https://arxiv.org/abs/2401.08184 |