First-principles equation of state database for warm dense matter computation
Abstract
We put together a first-principles equation of state (FPEOS) database for matter at extreme conditions by combining results from path integral Monte Carlo and density functional molecular dynamics simulations of the elements H, He, B, C, N, O, Ne, Na, Mg, Al, and Si as well as the compounds . For all these materials, we provide the pressure and internal energy over a density-temperature range from to 50 g and from to K, which are based on different first-principles simulations. We compute isobars, adiabats, and shock Hugoniot curves in the regime of - and -shell ionization. Invoking the linear mixing approximation, we study the properties of mixtures at high density and temperature. Furthermore, we derive the Hugoniot curves for water and alumina as well as for carbon-oxygen, helium-neon, and CH-silicon mixtures. We predict the maximal shock compression ratios of to be 4.61, 4.64, 4.64, 4.89, and 4.83, respectively. Finally we use the FPEOS database to determine the points of maximum shock compression for all available binary mixtures. We identify mixtures that reach higher shock compression ratios than their end members. We discuss trends common to all mixtures in pressure-temperature and particle-shock velocity spaces. In the Supplemental Material, we provide all FPEOS tables as well as computer codes for interpolation, Hugoniot calculations, and plots of various thermodynamic functions.
- Authors:
-
[1];
[1];
[2];
- Univ. of California, Berkeley, CA (United States)
- Univ. of California, Berkeley, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Univ. of Rochester, NY (United States). Lab. for Laser Energetics
- Univ. of California, Berkeley, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Univ. of California, Berkeley, CA (United States); CEA, DAM-DIF, Arpajon (France)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Univ. of California, San Diego, La Jolla, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF)
- OSTI Identifier:
- 1765296
- Alternate Identifier(s):
- OSTI ID: 1784761
- Report Number(s):
- LLNL-JRNL-815086
Journal ID: ISSN 2470-0045; 1023864; TRN: US2206234
- Grant/Contract Number:
- AC52-07NA27344; SC0016248; NA0003842; ACI-1640776
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. E
- Additional Journal Information:
- Journal Volume: 103; Journal Issue: 1; Journal ID: ISSN 2470-0045
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 70 PLASMA PHYSICS AND FUSION TECHNOLOGY; Equations of state; high-energy-density plasmas; plasma production & heating by shock waves & compression; first-principles calculations; first-principles calculations in plasma physics; path-integral Monte Carlo
Citation Formats
Militzer, Burkhard, González-Cataldo, Felipe, Zhang, Shuai, Driver, Kevin P., and Soubiran, François. First-principles equation of state database for warm dense matter computation. United States: N. p., 2021.
Web. doi:10.1103/physreve.103.013203.
Militzer, Burkhard, González-Cataldo, Felipe, Zhang, Shuai, Driver, Kevin P., & Soubiran, François. First-principles equation of state database for warm dense matter computation. United States. https://doi.org/10.1103/physreve.103.013203
Militzer, Burkhard, González-Cataldo, Felipe, Zhang, Shuai, Driver, Kevin P., and Soubiran, François. Thu .
"First-principles equation of state database for warm dense matter computation". United States. https://doi.org/10.1103/physreve.103.013203. https://www.osti.gov/servlets/purl/1765296.
@article{osti_1765296,
title = {First-principles equation of state database for warm dense matter computation},
author = {Militzer, Burkhard and González-Cataldo, Felipe and Zhang, Shuai and Driver, Kevin P. and Soubiran, François},
abstractNote = {We put together a first-principles equation of state (FPEOS) database for matter at extreme conditions by combining results from path integral Monte Carlo and density functional molecular dynamics simulations of the elements H, He, B, C, N, O, Ne, Na, Mg, Al, and Si as well as the compounds LiF, B4C, BN, CH4, CH2, C2H3, CH, C2H, MgO, and MgSiO3. For all these materials, we provide the pressure and internal energy over a density-temperature range from ~0.5 to 50 g cm-3 and from ~104 to 109 K, which are based on ~5000 different first-principles simulations. We compute isobars, adiabats, and shock Hugoniot curves in the regime of L- and K-shell ionization. Invoking the linear mixing approximation, we study the properties of mixtures at high density and temperature. Furthermore, we derive the Hugoniot curves for water and alumina as well as for carbon-oxygen, helium-neon, and CH-silicon mixtures. We predict the maximal shock compression ratios of H2O, H2O2, Al2O3, CO, and CO2 to be 4.61, 4.64, 4.64, 4.89, and 4.83, respectively. Finally we use the FPEOS database to determine the points of maximum shock compression for all available binary mixtures. We identify mixtures that reach higher shock compression ratios than their end members. We discuss trends common to all mixtures in pressure-temperature and particle-shock velocity spaces. In the Supplemental Material, we provide all FPEOS tables as well as computer codes for interpolation, Hugoniot calculations, and plots of various thermodynamic functions.},
doi = {10.1103/physreve.103.013203},
journal = {Physical Review. E},
number = 1,
volume = 103,
place = {United States},
year = {Thu Jan 07 00:00:00 EST 2021},
month = {Thu Jan 07 00:00:00 EST 2021}
}
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Path integral Monte Carlo simulations of warm dense aluminum
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Fast and Accurate Quantum Molecular Dynamics of Dense Plasmas Across Temperature Regimes
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Equation of State of the Hydrogen Plasma by Path Integral Monte Carlo Simulation
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Experimental astrophysics with high power lasers and pinches
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The Current State of Solar Modeling
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Models of Saturn's Interior Constructed with an Accelerated Concentric Maclaurin Spheroid Method
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All-Electron Path Integral Monte Carlo Simulations of Warm Dense Matter: Application to Water and Carbon Plasmas
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- arXiv
Non-empirical Generalized Gradient Approximation Free Energy Functional for Orbital-free Simulations
text, January 2013
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- arXiv
Development of Path Integral Monte Carlo Simulations with Localized Nodal Surfaces for Second-Row Elements
text, January 2015
- Militzer, Burkhard; Driver, Kevin P.
- arXiv
First-Principles Equation of State and Electronic Properties of Warm Dense Oxygen
text, January 2016
- Driver, K. P.; Soubiran, F.; Zhang, Shuai
- arXiv
First-Principles Equation of State Calculations of Warm Dense Nitrogen
text, January 2016
- Driver, K. P.; Militzer, B.
- arXiv
The properties of heavy elements in giant planet envelopes
text, January 2016
- Soubiran, Francois; Militzer, Burkhard
- arXiv
Understanding Jupiter's Interior
text, January 2016
- Militzer, Burkhard; Soubiran, Francois; Wahl, Sean M.
- arXiv
Path integral Monte Carlo simulations of dense carbon-hydrogen plasmas
text, January 2017
- Zhang, Shuai; Militzer, Burkhard; Benedict, Lorin X.
- arXiv
A new equation of state for dense hydrogen-helium mixtures
text, January 2019
- Chabrier, G.; Mazevet, S.; Soubiran, F.
- arXiv
Highlights of Exoplanetary Science from Spitzer
preprint, January 2020
- Deming, Drake; Knutson, Heather
- arXiv
Equation of State of Hot, Dense Magnesium Derived with First-PrinciplesComputer Simulations
text, January 2020
- González-Cataldo, Felipe; Soubiran, François; Militzer, Burkhard
- arXiv
Nonideal Mixing Effects in Warm Dense Matter Studied with First-Principles Computer Simulations
text, January 2020
- Militzer, Burkhard; Gonzalez-Cataldo, Felipe; Zhang, Shuai
- arXiv
Calculation of a Deuterium Double Shock Hugoniot from Ab initio Simulations
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- arXiv
Path Integral Monte Carlo Calculation of the Momentum Distribution of the Homogeneous Electron Gas at Finite Temperature
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- arXiv
First Principles Calculations of Shock Compressed Fluid Helium
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Molecular Dissociation in Hot, Dense Hydrogen
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Characterization of the State of Hydrogen
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