Equation of state of dense plasmas with pseudoatom molecular dynamics

Journal Article · Tue Jun 14 00:00:00 EDT 2016 · Physical Review E

DOI:https://doi.org/10.1103/PhysRevE.93.063206· OSTI ID:1414088

Starrett, C. E.  ^[1]; Saumon, D. ^[1]

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

Here, we present an approximation for calculating the equation of state (EOS) of warm and hot dense matter that is built on the previously published pseudoatom molecular dynamics (PAMD) model of dense plasmas [Starrett et al., Phys. Rev. E 91, 013104 (2015)]. And while the EOS calculation with PAMD was previously limited to orbital-free density functional theory (DFT), the new approximation presented here allows a Kohn-Sham DFT treatment of the electrons. The resulting EOS thus includes a quantum mechanical treatment of the electrons with a self-consistent model of the ionic structure, while remaining tractable at high temperatures. The method is validated by comparisons with pressures from ab initio simulations of Be, Al, Si, and Fe. The EOS in the Thomas-Fermi approximation shows remarkable thermodynamic consistency over a wide range of temperatures for aluminum. We also calculate the principal Hugoniots of aluminum and silicon up to 500 eV. We find that the ionic structure of the plasma has a modest effect that peaks at temperatures of a few eV and that the features arising from the electronic structure agree well with ab initio simulations.

• Research Organization: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
• Sponsoring Organization: USDOE
• Grant/Contract Number: AC52-06NA25396
• OSTI ID: 1414088
• Alternate ID(s): OSTI ID: 1257013
• Report Number(s): LA-UR-16-21345; PLEEE8; TRN: US1800623
• Journal Information: Physical Review E, Vol. 93, Issue 6; ISSN 2470-0045
• Publisher: American Physical Society (APS)
• Country of Publication: United States
• Language: English

Related Subjects

70 PLASMA PHYSICS AND FUSION TECHNOLOGY