Path integral Monte Carlo simulations of warm dense aluminum

Driver, K. P.; Soubiran, F.; Militzer, B.

doi:10.1103/PhysRevE.97.063207

Title: Path integral Monte Carlo simulations of warm dense aluminum

Journal Article · 24 June 2018 · Physical Review E

DOI: https://doi.org/10.1103/PhysRevE.97.063207 · OSTI ID:1457418

Driver, K. P. ^[1]; Soubiran, F. ^[2]; Militzer, B. ^[3]

Univ. of California, Berkeley, CA (United States). Dept. of Earth and Planetary Science; Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Lawrence Livermore National Laboratory
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
Univ. of California, Berkeley, CA (United States). Dept. of Earth and Planetary Science and Dept. of Astronomy

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.

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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Fusion Energy Sciences (FES) (SC-24)

Contributing Organization:: Univ. of Illinois at Urbana-Champaign, IL (United States). National Center for Supercomputing Applications (NCSA). Blue Waters

Grant/Contract Number:: AC02-05CH11231; AC52-07NA27344; SC0010517; SC0016248

OSTI ID:: 1457418

Report Number(s):: LLNL-JRNL--741093; SC0010517, AC02-05CH11231

Journal Information:: Physical Review E, Journal Name: Physical Review E Journal Issue: 6 Vol. 97; ISSN PLEEE8; ISSN 2470-0045

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Application of quantum-statistical methods to studies of thermodynamic and radiative processes in hot dense plasmas Orlov, Nikolay Yu.; Kadatskiy, Maxim A.; Denisov, Oleg B. Matter and Radiation at Extremes, Vol. 4, Issue 5 https://doi.org/10.1063/1.5096439	journal	September 2019
Quantum statistical approach for ionization potential depression in multi-component dense plasmas Lin, Chengliang Physics of Plasmas, Vol. 26, Issue 12 https://doi.org/10.1063/1.5124544	journal	December 2019
Magnesium oxide at extreme temperatures and pressures studied with first-principles simulations Soubiran, François; González-Cataldo, Felipe; Driver, Kevin P. The Journal of Chemical Physics, Vol. 151, Issue 21 https://doi.org/10.1063/1.5126624	journal	December 2019
Structure and dynamics of warm dense aluminum: a molecular dynamics study with density functional theory and deep potential Liu, Qianrui; Lu, Denghui; Chen, Mohan Journal of Physics: Condensed Matter, Vol. 32, Issue 14 https://doi.org/10.1088/1361-648x/ab5890	journal	January 2020
Thermal electronic properties of aluminum under pressure: The role of s p to 3 d electron transfer Wetta, Nadine; Pain, Jean-Christophe Physical Review B, Vol. 100, Issue 20 https://doi.org/10.1103/physrevb.100.205127	journal	November 2019
Path integral Monte Carlo and density functional molecular dynamics simulations of warm dense MgSiO 3 González-Cataldo, Felipe; Soubiran, François; Peterson, Henry Physical Review B, Vol. 101, Issue 2 https://doi.org/10.1103/physrevb.101.024107	journal	January 2020
Equation of state of boron nitride combining computation, modeling, and experiment Zhang, Shuai; Lazicki, Amy; Militzer, Burkhard Physical Review B, Vol. 99, Issue 16 https://doi.org/10.1103/physrevb.99.165103	journal	April 2019
Correlations between conduction electrons in dense plasmas Shaffer, Nathaniel R.; Starrett, Charles E. Physical Review E, Vol. 101, Issue 1 https://doi.org/10.1103/physreve.101.013208	journal	January 2020
Ionization potential depression and Pauli blocking in degenerate plasmas at extreme densities Röpke, Gerd; Blaschke, David; Döppner, Tilo Physical Review E, Vol. 99, Issue 3 https://doi.org/10.1103/physreve.99.033201	journal	March 2019
Atom-in-jellium equations of state in the high-energy-density regime Swift, Damian C.; Lockard, Thomas; Kraus, Richard G. Physical Review E, Vol. 99, Issue 6 https://doi.org/10.1103/physreve.99.063210	journal	June 2019
Ionization potential depression and Pauli blocking in degenerate plasmas at extreme densities Röpke, Gerd; Blaschke, David; Döppner, Tilo arXiv https://doi.org/10.48550/arxiv.1811.12912	text	January 2018

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