Atom-in-jellium equations of state in the high-energy-density regime

Swift, Damian C.; Lockard, Thomas; Kraus, Richard G.; Benedict, Lorin X.; Sterne, Philip A.; Bethkenhagen, Mandy; Hamel, Sebastien; Bennett, Bard I.

doi:10.1103/physreve.99.063210

Title: Atom-in-jellium equations of state in the high-energy-density regime

Journal Article · 28 June 2019 · Physical Review. E

DOI: https://doi.org/10.1103/physreve.99.063210 · OSTI ID:1841338

^[1]; Lockard, Thomas ^[1]; Kraus, Richard G. ^[1]; Benedict, Lorin X. ^[1]; Sterne, Philip A. ^[1]; Bethkenhagen, Mandy ^[1]; Hamel, Sebastien ^[1]; Bennett, Bard I. ^[2]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Recent path-integral Monte Carlo and quantum molecular dynamics simulations have shown that computationally efficient average-atom models can predict thermodynamic states in warm dense matter to within a few percent. One such atom-in-jellium model has typically been used to predict the electron-thermal behavior only, although it was previously developed to predict the entire equation of state (EOS). In this work, we report completely atom-in-jellium EOS calculations for Be, Al, Si, Fe, and Mo, as elements representative of a range of atomic number and low-pressure electronic structure. Comparing the more recent method of pseudoatom molecular dynamics, atom-in-jellium results were similar: sometimes less accurate, sometimes more. All these techniques exhibited pronounced effects of electronic shell structure in the shock Hugoniot which are not captured by Thomas-Fermi based EOS. These results demonstrate the value of a hierarchical approach to EOS construction, using average-atom techniques with shell structure to populate a wide-range EOS surface efficiently, complemented by more rigorous three-dimensional multiatom calculations to validate and adjust the EOS.

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

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1841338

Alternate ID(s):: OSTI ID: 1546316

Report Number(s):: LLNL-JRNL-752373; 938144; TRN: US2301253

Journal Information:: Physical Review. E, Vol. 99, Issue 6; ISSN 2470-0045

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 9 works

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Title: Atom-in-jellium equations of state in the high-energy-density regime

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