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

Zhang, Shuai; Driver, Kevin P.; Soubiran, Francois; Militzer, Burkhard

doi:10.1063/1.4976559

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

Journal Article · Tue Feb 21 00:00:00 EST 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4976559· OSTI ID:1418956

^[1]; Driver, Kevin P. ^[2];

^[2]; Militzer, Burkhard ^[2]

Univ. of California, Berkeley, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Univ. of California, Berkeley, CA (United States)

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.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344; SC0010517; SC0016248

OSTI ID:: 1418956

Alternate ID(s):: OSTI ID: 1361781

Report Number(s):: LLNL-JRNL-736349; JCPSA6; TRN: US1801318

Journal Information:: Journal of Chemical Physics, Vol. 146, Issue 7; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 29 works

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