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Title: Equation of state and shock compression of warm dense sodium—A first-principles study

Abstract

As one of the simple alkali metals, sodium has been of fundamental interest for shock physics experiments, but knowledge of its equation of state (EOS) in hot, dense regimes is not well known. By combining path integral Monte Carlo (PIMC) results for partially ionized states at high temperatures and density functional theory molecular dynamics (DFT-MD) results at lower temperatures, we have constructed a coherent equation of state for sodium over a wide density-temperature range of 1.93-11.60 g/cm 3 and 10 3–1.29×10 8 K. We find that a localized, Hartree-Fock nodal structure in PIMC yields pressures and internal energies that are consistent with DFT-MD at intermediate temperatures of 2×10 6 K. Since PIMC and DFT-MD provide a first-principles treatment of electron shell and excitation effects, we are able to identify two compression maxima in the shock Hugoniot curve corresponding to K-shell and L-shell ionization. Our Hugoniot curves provide a benchmark for widely used EOS models: SESAME, LEOS, and Purgatorio. Due to the low ambient density, sodium has an unusually high first compression maximum along the shock Hugoniot curve. At beyond 10 7 K, we show that the radiation effect leads to very high compression along the Hugoniot curve, surpassing relativistic corrections,more » and observe an increasing deviation of the shock and particle velocities from a linear relation. Here, we also compute the temperature-density dependence of thermal and pressure ionization processes.« less

Authors:
ORCiD logo [1];  [2]; ORCiD logo [2];  [2]
  1. Univ. of California, Berkeley, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. Univ. of California, Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1418956
Alternate Identifier(s):
OSTI ID: 1361781
Report Number(s):
LLNL-JRNL-736349
Journal ID: ISSN 0021-9606; JCPSA6; TRN: US1801318
Grant/Contract Number:  
AC52-07NA27344; SC0010517; SC0016248
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 146; Journal Issue: 7; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 70 PLASMA PHYSICS AND FUSION

Citation Formats

Zhang, Shuai, Driver, Kevin P., Soubiran, Francois, and Militzer, Burkhard. Equation of state and shock compression of warm dense sodium—A first-principles study. United States: N. p., 2017. Web. doi:10.1063/1.4976559.
Zhang, Shuai, Driver, Kevin P., Soubiran, Francois, & Militzer, Burkhard. Equation of state and shock compression of warm dense sodium—A first-principles study. United States. doi:10.1063/1.4976559.
Zhang, Shuai, Driver, Kevin P., Soubiran, Francois, and Militzer, Burkhard. Tue . "Equation of state and shock compression of warm dense sodium—A first-principles study". United States. doi:10.1063/1.4976559. https://www.osti.gov/servlets/purl/1418956.
@article{osti_1418956,
title = {Equation of state and shock compression of warm dense sodium—A first-principles study},
author = {Zhang, Shuai and Driver, Kevin P. and Soubiran, Francois and Militzer, Burkhard},
abstractNote = {As one of the simple alkali metals, sodium has been of fundamental interest for shock physics experiments, but knowledge of its equation of state (EOS) in hot, dense regimes is not well known. By combining path integral Monte Carlo (PIMC) results for partially ionized states at high temperatures and density functional theory molecular dynamics (DFT-MD) results at lower temperatures, we have constructed a coherent equation of state for sodium over a wide density-temperature range of 1.93-11.60 g/cm3 and 103–1.29×108 K. We find that a localized, Hartree-Fock nodal structure in PIMC yields pressures and internal energies that are consistent with DFT-MD at intermediate temperatures of 2×106 K. Since PIMC and DFT-MD provide a first-principles treatment of electron shell and excitation effects, we are able to identify two compression maxima in the shock Hugoniot curve corresponding to K-shell and L-shell ionization. Our Hugoniot curves provide a benchmark for widely used EOS models: SESAME, LEOS, and Purgatorio. Due to the low ambient density, sodium has an unusually high first compression maximum along the shock Hugoniot curve. At beyond 107 K, we show that the radiation effect leads to very high compression along the Hugoniot curve, surpassing relativistic corrections, and observe an increasing deviation of the shock and particle velocities from a linear relation. Here, we also compute the temperature-density dependence of thermal and pressure ionization processes.},
doi = {10.1063/1.4976559},
journal = {Journal of Chemical Physics},
number = 7,
volume = 146,
place = {United States},
year = {Tue Feb 21 00:00:00 EST 2017},
month = {Tue Feb 21 00:00:00 EST 2017}
}

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Works referenced in this record:

Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981