First-Principles Determination of Electron-Ion Couplings in the Warm Dense Matter Regime

Simoni, Jacopo; Daligault, Jerome Olivier

doi:10.1103/PhysRevLett.122.205001

Title: First-Principles Determination of Electron-Ion Couplings in the Warm Dense Matter Regime

Journal Article · Fri May 24 00:00:00 EDT 2019 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.122.205001· OSTI ID:1544699

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Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

We present first-principles calculations of the rate of energy exchanges between electrons and ions in nonequilibrium warm dense plasmas, liquid metals and hot solids, a fundamental property for which various models offer diverging predictions. To this end, a Kubo relation for the electron-ion coupling parameter is introduced, which includes self-consistently the quantum, thermal, non-linear and strong coupling effects that coexist in materials at the confluence of solids and plasmas. Most importantly, like other Kubo relations widely used for calculating electronic conductivities, the expression can be evaluated using quantum molecular dynamics simulations. Results are presented and compared to experimental and theoretical predictions for representative materials of various electronic complexity, including aluminum, copper, iron and nickel.

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Research Organization:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: 89233218CNA000001; 20170490ER

OSTI ID:: 1544699

Alternate ID(s):: OSTI ID: 1515594

Report Number(s):: LA-UR-19-22811

Journal Information:: Physical Review Letters, Vol. 122, Issue 20; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 16 works

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References (46)

Evidence for out-of-equilibrium states in warm dense matter probed by x-ray Thomson scattering Clérouin, Jean; Robert, Grégory; Arnault, Philippe Physical Review E, Vol. 91, Issue 1 https://doi.org/10.1103/PhysRevE.91.011101	journal	January 2015
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Outstanding questions in electron-ion energy relaxation, lattice stability, and dielectric function of warm dense matter Ng, Andrew International Journal of Quantum Chemistry, Vol. 112, Issue 1 https://doi.org/10.1002/qua.23197	journal	September 2011
Measurement of Electron-Ion Relaxation in Warm Dense Copper Cho, B. I.; Ogitsu, T.; Engelhorn, K. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep18843	journal	January 2016
Observation of Ultrafast Nonequilibrium Collective Dynamics in Warm Dense Hydrogen Fäustlin, R. R.; Bornath, Th.; Döppner, T. Physical Review Letters, Vol. 104, Issue 12 https://doi.org/10.1103/PhysRevLett.104.125002	journal	March 2010
Temperature relaxation in two-temperature states of dense electron-ion systems Hazak, G.; Zinamon, Z.; Rosenfeld, Y. Physical Review E, Vol. 64, Issue 6 https://doi.org/10.1103/PhysRevE.64.066411	journal	November 2001
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Atomic-Scale Visualization of Inertial Dynamics Lindenberg, A. M. Science, Vol. 308, Issue 5720 https://doi.org/10.1126/science.1107996	journal	April 2005
Evolution of ac Conductivity in Nonequilibrium Warm Dense Gold Chen, Z.; Holst, B.; Kirkwood, S. E. Physical Review Letters, Vol. 110, Issue 13 https://doi.org/10.1103/PhysRevLett.110.135001	journal	March 2013
Electron-phonon coupling and electron heat capacity of metals under conditions of strong electron-phonon nonequilibrium Lin, Zhibin; Zhigilei, Leonid V.; Celli, Vittorio Physical Review B, Vol. 77, Issue 7 https://doi.org/10.1103/PhysRevB.77.075133	journal	February 2008
Electrical conductivity for warm, dense aluminum plasmas and liquids Desjarlais, M. P.; Kress, J. D.; Collins, L. A. Physical Review E, Vol. 66, Issue 2 https://doi.org/10.1103/PhysRevE.66.025401	journal	August 2002
Non-equilibrium solid-to-plasma transition dynamics using XANES diagnostic Dorchies, F.; Recoules, V. Physics Reports, Vol. 657 https://doi.org/10.1016/j.physrep.2016.08.003	journal	October 2016
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Theory of thermal relaxation of electrons in metals Allen, Philip B. Physical Review Letters, Vol. 59, Issue 13 https://doi.org/10.1103/PhysRevLett.59.1460	journal	September 1987
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Femtosecond dynamics of the laser-induced solid-to-liquid phase transition in aluminum Kandyla, M.; Shih, T.; Mazur, E. Physical Review B, Vol. 75, Issue 21 https://doi.org/10.1103/PhysRevB.75.214107	journal	June 2007
Correlation effects on the temperature-relaxation rates in dense plasmas Daligault, Jérôme; Dimonte, Guy Physical Review E, Vol. 79, Issue 5 https://doi.org/10.1103/PhysRevE.79.056403	journal	May 2009
The Formation of Warm Dense Matter: Experimental Evidence for Electronic Bond Hardening in Gold Ernstorfer, R.; Harb, M.; Hebeisen, C. T. Science, Vol. 323, Issue 5917 https://doi.org/10.1126/science.1162697	journal	February 2009
Role of electron-phonon coupling in femtosecond laser damage of metals Wellershoff, Sebastian S.; Gudde, Jens; Hohlfeld, Julius High-Power Laser Ablation, SPIE Proceedings https://doi.org/10.1117/12.321573	conference	September 1998
Electronic transport coefficients from ab initio simulations and application to dense liquid hydrogen Holst, Bastian; French, Martin; Redmer, Ronald Physical Review B, Vol. 83, Issue 23 https://doi.org/10.1103/PhysRevB.83.235120	journal	June 2011
Non-thermal melting in semiconductors measured at femtosecond resolution Rousse, A.; Rischel, C.; Fourmaux, S. Nature, Vol. 410, Issue 6824 https://doi.org/10.1038/35065045	journal	March 2001
Theory of electron-ion energy transfer applied to laser ablation Vorberger, J.; Gericke, D. O. INTERNATIONAL SYMPOSIUM ON HIGH POWER LASER ABLATION 2012, AIP Conference Proceedings https://doi.org/10.1063/1.4739910	conference	January 2012
Results on the energy-relaxation rates of dense two-temperature aluminum, carbon, and silicon plasmas close to liquid-metal conditions Dharma-wardana, M. W. C. Physical Review E, Vol. 64, Issue 3 https://doi.org/10.1103/PhysRevE.64.035401	journal	August 2001
Electronically Driven Structure Changes of Si Captured by Femtosecond Electron Diffraction Harb, Maher; Ernstorfer, Ralph; Hebeisen, Christoph T. Physical Review Letters, Vol. 100, Issue 15 https://doi.org/10.1103/PhysRevLett.100.155504	journal	April 2008
Ultrafast Short-Range Disordering of Femtosecond-Laser-Heated Warm Dense Aluminum Leguay, P. M.; Lévy, A.; Chimier, B. Physical Review Letters, Vol. 111, Issue 24 https://doi.org/10.1103/PhysRevLett.111.245004	journal	December 2013
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Ab initio modeling of nonequilibrium electron-ion dynamics of iron in the warm dense matter regime Ogitsu, T.; Fernandez-Pañella, A.; Hamel, S. Physical Review B, Vol. 97, Issue 21 https://doi.org/10.1103/PhysRevB.97.214203	journal	June 2018
Effect of the liquid-like ionic structure on the electron–ion energy relaxation timescales in dense plasmas Daligault, Jérôme; Mozyrsky, Dmitry High Energy Density Physics, Vol. 4, Issue 1-2 https://doi.org/10.1016/j.hedp.2008.01.001	journal	April 2008
Ion dynamics and energy relaxation rate in nonequilibrium electron-ion systems Daligault, Jérôme; Mozyrsky, Dmitry Physical Review E, Vol. 75, Issue 2 https://doi.org/10.1103/PhysRevE.75.026402	journal	February 2007
Ab initio determination of effective electron–phonon coupling factor in copper Ji, Pengfei; Zhang, Yuwen Physics Letters A, Vol. 380, Issue 17 https://doi.org/10.1016/j.physleta.2016.02.044	journal	April 2016
Thermal conduction in laser fusion Brysk, H.; Campbell, P. M.; Hammerling, P. Plasma Physics, Vol. 17, Issue 6 https://doi.org/10.1088/0032-1028/17/6/007	journal	June 1975
Molecular dynamics simulations at constant pressure and/or temperature Andersen, Hans C. The Journal of Chemical Physics, Vol. 72, Issue 4 https://doi.org/10.1063/1.439486	journal	February 1980
Advanced capabilities for materials modelling with Quantum ESPRESSO Giannozzi, P.; Andreussi, O.; Brumme, T. Journal of Physics: Condensed Matter, Vol. 29, Issue 46 https://doi.org/10.1088/1361-648X/aa8f79	journal	October 2017
Electron-ion equilibration in a strongly coupled plasma Ng, A.; Celliers, P.; Xu, G. Physical Review E, Vol. 52, Issue 4 https://doi.org/10.1103/PhysRevE.52.4299	journal	October 1995
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Effect of Intense Laser Irradiation on the Lattice Stability of Semiconductors and Metals Recoules, V.; Clérouin, J.; Zérah, G. Physical Review Letters, Vol. 96, Issue 5 https://doi.org/10.1103/PhysRevLett.96.055503	journal	February 2006
An Atomic-Level View of Melting Using Femtosecond Electron Diffraction Siwick, Bradley J.; Dwyer, Jason R.; Jordan, Robert E. Science, Vol. 302, Issue 5649 https://doi.org/10.1126/science.1090052	journal	November 2003
Thermophysical Properties of Liquid Aluminum Leitner, Matthias; Leitner, Thomas; Schmon, Alexander Metallurgical and Materials Transactions A, Vol. 48, Issue 6 https://doi.org/10.1007/s11661-017-4053-6	journal	March 2017
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-58835-5	journal	February 2020
Femtosecond dynamics of the laser-induced solid-to-liquid phase transition in aluminum Kandyla, M.; Shih, T.; Mazur, E. 2007 Quantum Electronics and Laser Science Conference https://doi.org/10.1109/qels.2007.4431110	conference	May 2007
Advanced capabilities for materials modelling with Quantum ESPRESSO Unknown, (:Unkn) My University https://doi.org/10.34944/dspace/4844	text	January 2017
Femtosecond dynamics of the laser-induced solid-to-liquid phase transition in aluminum Kandyla, M.; Shih, T.; Mazur, E. CLEO 2007, 2007 Conference on Lasers and Electro-Optics (CLEO) https://doi.org/10.1109/cleo.2007.4453333	conference	May 2007
Electron-phonon coupling and energy flow in a simple metal beyond the two-temperature approximation Waldecker, Lutz; Bertoni, Roman; Vorberger, Jan arXiv https://doi.org/10.48550/arxiv.1507.03743	text	January 2015
Ab initio determination of effective electron-phonon coupling factor in copper Ji, Pengfei; Zhang, Yuwen arXiv https://doi.org/10.48550/arxiv.1602.09031	text	January 2016
Non-Adiabatic Quantum Molecular Dynamics with Detailed Balance Daligault, Jerome; Mozyrsky, Dmitry arXiv https://doi.org/10.48550/arxiv.1708.06679	text	January 2017
Advanced capabilities for materials modelling with Quantum ESPRESSO Giannozzi, P.; Andreussi, O.; Brumme, T. arXiv https://doi.org/10.48550/arxiv.1709.10010	text	January 2017

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