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Title: Exchange-correlation thermal effects in shocked deuterium: Softening the principal Hugoniot and thermophysical properties

Abstract

We investigate Exchange–correlation (XC) thermal effect for transport and optical properties of deuterium along the principal Hugoniot. The study is performed using ab initio molecular dynamics simulations within the Mermin–Kohn–Sham density functional theory. XC thermal effects are taken into account via the temperature-dependent Karasiev–Dufty–Trickey (KDT16) generalized gradient approximation functional [Phys. Rev. Lett. 120, 076401 (2018)]. We reveal that XC thermal effects account for the softening of the Hugoniot at pressures P > 250 GPa and improve agreement with recent experimental measurements. Moreover, XC thermal effects lead to the reflectivity increase by about 2% for shock speeds above 20 km/s. Calculated reflectivity for shock speeds up to 50 km/s is in excellent agreement with recent experimental measurements on the OMEGA Laser System. The dc conductivity is increased by about 4% due to XC thermal effects. The system evolution along the Hugoniot crosses the so-called warm-dense-matter regime, and XC thermal effects must be taken into account to accurately predict the thermophysical properties across warm dense conditions.

Authors:
 [1];  [1];  [1];  [1]
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  1. Univ. of Rochester, NY (United States)
Publication Date:
Research Org.:
Univ. of Rochester, NY (United States). Lab. for Laser Energetics
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF)
OSTI Identifier:
1530394
Alternate Identifier(s):
OSTI ID: 1546264
Report Number(s):
2018-337, 1503
Journal ID: ISSN 2469-9950; PRBMDO; 2018-337, 1503, 2462
Grant/Contract Number:  
NA0003856; PHY-1802964
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 99; Journal Issue: 21; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Karasiev, V. V., Hu, S. X., Zaghoo, M., and Boehly, T. R. Exchange-correlation thermal effects in shocked deuterium: Softening the principal Hugoniot and thermophysical properties. United States: N. p., 2019. Web. doi:10.1103/PhysRevB.99.214110.
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Karasiev, V. V., Hu, S. X., Zaghoo, M., & Boehly, T. R. Exchange-correlation thermal effects in shocked deuterium: Softening the principal Hugoniot and thermophysical properties. United States. https://doi.org/10.1103/PhysRevB.99.214110
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Karasiev, V. V., Hu, S. X., Zaghoo, M., and Boehly, T. R. Fri . "Exchange-correlation thermal effects in shocked deuterium: Softening the principal Hugoniot and thermophysical properties". United States. https://doi.org/10.1103/PhysRevB.99.214110. https://www.osti.gov/servlets/purl/1530394.
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@article{osti_1530394,
title = {Exchange-correlation thermal effects in shocked deuterium: Softening the principal Hugoniot and thermophysical properties},
author = {Karasiev, V. V. and Hu, S. X. and Zaghoo, M. and Boehly, T. R.},
abstractNote = {We investigate Exchange–correlation (XC) thermal effect for transport and optical properties of deuterium along the principal Hugoniot. The study is performed using ab initio molecular dynamics simulations within the Mermin–Kohn–Sham density functional theory. XC thermal effects are taken into account via the temperature-dependent Karasiev–Dufty–Trickey (KDT16) generalized gradient approximation functional [Phys. Rev. Lett. 120, 076401 (2018)]. We reveal that XC thermal effects account for the softening of the Hugoniot at pressures P > 250 GPa and improve agreement with recent experimental measurements. Moreover, XC thermal effects lead to the reflectivity increase by about 2% for shock speeds above 20 km/s. Calculated reflectivity for shock speeds up to 50 km/s is in excellent agreement with recent experimental measurements on the OMEGA Laser System. The dc conductivity is increased by about 4% due to XC thermal effects. The system evolution along the Hugoniot crosses the so-called warm-dense-matter regime, and XC thermal effects must be taken into account to accurately predict the thermophysical properties across warm dense conditions.},
doi = {10.1103/PhysRevB.99.214110},
journal = {Physical Review B},
number = 21,
volume = 99,
place = {United States},
year = {Fri Jun 28 00:00:00 EDT 2019},
month = {Fri Jun 28 00:00:00 EDT 2019}
}
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Journal Article:
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https://doi.org/10.1103/PhysRevB.99.214110
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Cited by: 21 works
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Figures / Tables:

FIG. 1 FIG. 1: The relative importance of explicit temperature dependence in the XC free-energy functional for the homogeneous electron gas measured as log 10 [ |$f_{xc}$($r_s, t$) − $e_{xc}$($r_s$)|/[|$f_s$($r_{s}, t$)|+|$e_{xc}$($r_s$)|] ] , where $f_{xc}$ is the XC free-energy per particle given by the corrected Karasiev–Sjostrom–Dufty– Trickey (corrKSDT) parameterization , $e_{xc}$ ismore » the zero-temperature XC energy per particle, and $f_s$ is the noninteracting free energy per particle. Γ = 2λ$^2r_s/t$ with λ = (4/9π)1/3 is the classical coupling parameter. The solid white line corresponds to the liquid deuterium principal Hugoniot path; the end point corresponds to P = 1 TPa.« less
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