Nature of Non-Adiabatic Electron-Ion Forces in Liquid Metals
Abstract
We report that an accurate description of electron-ion interactions in materials is crucial for our understanding of their equilibrium and non-equilibrium properties. Here, we assess the properties of frictional forces experienced by ions in non-crystalline metallic systems, including liquid metals and warm dense plasmas, that arise from electronic excitations driven by the nuclear motion due to the presence of a continuum of low-lying electronic states. To this end, we perform detailed ab-initio calculations of the full friction tensor that characterizes the set of friction forces. The nonadiabatic electron-ion interactions introduce hydrodynamic couplings between the ionic degrees of freedom, which are sizeable between nearest neighbors. The friction tensor is generally inhomogeneous, anisotropic and non-diagonal, especially at lower densities.
- Publication Date:
- Research Org.:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE Laboratory Directed Research and Development (LDRD) Program
- OSTI Identifier:
- 1846134
- Report Number(s):
- LA-UR-20-25020
Journal ID: ISSN 1948-7185
- Grant/Contract Number:
- 89233218CNA000001
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry Letters
- Additional Journal Information:
- Journal Volume: 11; Journal Issue: 20; Journal ID: ISSN 1948-7185
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; elements; friction; hydrogen; aluminum; ions
Citation Formats
Simoni, Jacopo, and Daligault, Jerome Olivier. Nature of Non-Adiabatic Electron-Ion Forces in Liquid Metals. United States: N. p., 2020.
Web. doi:10.1021/acs.jpclett.0c02134.
Simoni, Jacopo, & Daligault, Jerome Olivier. Nature of Non-Adiabatic Electron-Ion Forces in Liquid Metals. United States. https://doi.org/10.1021/acs.jpclett.0c02134
Simoni, Jacopo, and Daligault, Jerome Olivier. Sun .
"Nature of Non-Adiabatic Electron-Ion Forces in Liquid Metals". United States. https://doi.org/10.1021/acs.jpclett.0c02134. https://www.osti.gov/servlets/purl/1846134.
@article{osti_1846134,
title = {Nature of Non-Adiabatic Electron-Ion Forces in Liquid Metals},
author = {Simoni, Jacopo and Daligault, Jerome Olivier},
abstractNote = {We report that an accurate description of electron-ion interactions in materials is crucial for our understanding of their equilibrium and non-equilibrium properties. Here, we assess the properties of frictional forces experienced by ions in non-crystalline metallic systems, including liquid metals and warm dense plasmas, that arise from electronic excitations driven by the nuclear motion due to the presence of a continuum of low-lying electronic states. To this end, we perform detailed ab-initio calculations of the full friction tensor that characterizes the set of friction forces. The nonadiabatic electron-ion interactions introduce hydrodynamic couplings between the ionic degrees of freedom, which are sizeable between nearest neighbors. The friction tensor is generally inhomogeneous, anisotropic and non-diagonal, especially at lower densities.},
doi = {10.1021/acs.jpclett.0c02134},
journal = {Journal of Physical Chemistry Letters},
number = 20,
volume = 11,
place = {United States},
year = {Sun Sep 06 00:00:00 EDT 2020},
month = {Sun Sep 06 00:00:00 EDT 2020}
}
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