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Title: Equation of state of dense plasmas with pseudoatom molecular dynamics

Abstract

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.

Authors:
ORCiD logo [1];  [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1414088
Alternate Identifier(s):
OSTI ID: 1257013
Report Number(s):
LA-UR-16-21345
Journal ID: ISSN 2470-0045; PLEEE8; TRN: US1800623
Grant/Contract Number:  
AC52-06NA25396
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review E
Additional Journal Information:
Journal Volume: 93; Journal Issue: 6; Journal ID: ISSN 2470-0045
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
70 PLASMA PHYSICS AND FUSION TECHNOLOGY

Citation Formats

Starrett, C. E., and Saumon, D. Equation of state of dense plasmas with pseudoatom molecular dynamics. United States: N. p., 2016. Web. doi:10.1103/PhysRevE.93.063206.
Starrett, C. E., & Saumon, D. Equation of state of dense plasmas with pseudoatom molecular dynamics. United States. doi:10.1103/PhysRevE.93.063206.
Starrett, C. E., and Saumon, D. Tue . "Equation of state of dense plasmas with pseudoatom molecular dynamics". United States. doi:10.1103/PhysRevE.93.063206. https://www.osti.gov/servlets/purl/1414088.
@article{osti_1414088,
title = {Equation of state of dense plasmas with pseudoatom molecular dynamics},
author = {Starrett, C. E. and Saumon, D.},
abstractNote = {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.},
doi = {10.1103/PhysRevE.93.063206},
journal = {Physical Review E},
issn = {2470-0045},
number = 6,
volume = 93,
place = {United States},
year = {2016},
month = {6}
}

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Cited by: 5 works
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