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Title: Path integral Monte Carlo simulations of warm dense aluminum

Abstract

Here, we perform first-principles path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of aluminum. Our equation of state (EOS) simulations cover a wide density-temperature range of $0.1-32.4$~g$$\,$$cm$$^{-3}$$ and $10^4-10^8$~K. Since PIMC and DFT-MD accurately treat effects of the atomic shell structure, we find two compression maxima along the principal Hugoniot curve attributed to K-shell and L-shell ionization. The results provide a benchmark for widely used EOS tables, such as SESAME, QEOS, and models based on Thomas-Fermi and average-atom techniques. A subsequent multi-shock analysis provides a quantitative assessment for how much heating occurs relative to an isentrope in multi-shock experiments. Finally, we compute heat capacity, pair-correlation functions, the electronic density of states, and Z to reveal the evolution of the plasma structure and ionization behavior.

Authors:
 [1];  [2];  [3]
  1. Univ. of California, Berkeley, CA (United States). Dept. of Earth and Planetary Science; Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. Univ. of California, Berkeley, CA (United States). Dept. of Earth and Planetary Science; Univ. Claude Bernard Lyon, Lyon (France). Higher Normal School and Geology Lab. of Lyon
  3. Univ. of California, Berkeley, CA (United States). Dept. of Earth and Planetary Science and Dept. of Astronomy
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC), Fusion Energy Sciences (FES) (SC-24)
Contributing Org.:
Univ. of Illinois at Urbana-Champaign, IL (United States). National Center for Supercomputing Applications (NCSA). Blue Waters
OSTI Identifier:
1457418
Alternate Identifier(s):
OSTI ID: 1457086; OSTI ID: 1458619
Report Number(s):
LLNL-JRNL-741093
Journal ID: ISSN 2470-0045; PLEEE8; SC0010517, AC02-05CH11231; TRN: US1901375
Grant/Contract Number:  
SC0016248; SC0010517; AC52-07NA27344; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review E
Additional Journal Information:
Journal Volume: 97; Journal Issue: 6; Related Information: https://journals.aps.org/pre/supplemental/10.1103/PhysRevE.97.063207; Journal ID: ISSN 2470-0045
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
70 PLASMA PHYSICS AND FUSION TECHNOLOGY; Equation of State; Physics - Plasma physics

Citation Formats

Driver, K. P., Soubiran, F., and Militzer, B. Path integral Monte Carlo simulations of warm dense aluminum. United States: N. p., 2018. Web. doi:10.1103/PhysRevE.97.063207.
Driver, K. P., Soubiran, F., & Militzer, B. Path integral Monte Carlo simulations of warm dense aluminum. United States. doi:10.1103/PhysRevE.97.063207.
Driver, K. P., Soubiran, F., and Militzer, B. Mon . "Path integral Monte Carlo simulations of warm dense aluminum". United States. doi:10.1103/PhysRevE.97.063207. https://www.osti.gov/servlets/purl/1457418.
@article{osti_1457418,
title = {Path integral Monte Carlo simulations of warm dense aluminum},
author = {Driver, K. P. and Soubiran, F. and Militzer, B.},
abstractNote = {Here, we perform first-principles path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of aluminum. Our equation of state (EOS) simulations cover a wide density-temperature range of $0.1-32.4$~g$\,$cm$^{-3}$ and $10^4-10^8$~K. Since PIMC and DFT-MD accurately treat effects of the atomic shell structure, we find two compression maxima along the principal Hugoniot curve attributed to K-shell and L-shell ionization. The results provide a benchmark for widely used EOS tables, such as SESAME, QEOS, and models based on Thomas-Fermi and average-atom techniques. A subsequent multi-shock analysis provides a quantitative assessment for how much heating occurs relative to an isentrope in multi-shock experiments. Finally, we compute heat capacity, pair-correlation functions, the electronic density of states, and Z to reveal the evolution of the plasma structure and ionization behavior.},
doi = {10.1103/PhysRevE.97.063207},
journal = {Physical Review E},
number = 6,
volume = 97,
place = {United States},
year = {2018},
month = {6}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 8 works
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Figures / Tables:

FIG. 1 FIG. 1: (a) Comparison of the PIMC/DFT-MD principal shock Hugoniot curve (P-ρ/ρ0 space, ρ0=2.70 g cm−3) with experiments11,13,15,53 and various models, including the QEOS50,73 and SESAME-110049 tables, Purgatorio64, AC-TEX56, Pseudoatom MD68, and extended-plane-wave DFT70. Methods that treat the quantum-mechanical shell structure of the ions reveal two compression maxima due tomore » K-shell and L-shell ionization. The QEOS and SESAME tables are derived from models that do not explicitly treat shell effects and, thus, only predict an average ionization behavior. Plot (b) shows a magnification of the compression maxima.« less

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