Atom-in-jellium equations of state in the high-energy-density regime
Abstract
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.
- Authors:
-
[1];
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1841338
- Alternate Identifier(s):
- OSTI ID: 1546316
- Report Number(s):
- LLNL-JRNL-752373
Journal ID: ISSN 2470-0045; 938144; TRN: US2301253
- Grant/Contract Number:
- AC52-07NA27344
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. E
- Additional Journal Information:
- Journal Volume: 99; Journal Issue: 6; Journal ID: ISSN 2470-0045
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Electronic structure; Electronic structure of atoms & molecules; First-principles calculations; High-energy-density plasmas; Plasma thermodynamics
Citation Formats
Swift, Damian C., Lockard, Thomas, Kraus, Richard G., Benedict, Lorin X., Sterne, Philip A., Bethkenhagen, Mandy, Hamel, Sebastien, and Bennett, Bard I. Atom-in-jellium equations of state in the high-energy-density regime. United States: N. p., 2019.
Web. doi:10.1103/physreve.99.063210.
Swift, Damian C., Lockard, Thomas, Kraus, Richard G., Benedict, Lorin X., Sterne, Philip A., Bethkenhagen, Mandy, Hamel, Sebastien, & Bennett, Bard I. Atom-in-jellium equations of state in the high-energy-density regime. United States. https://doi.org/10.1103/physreve.99.063210
Swift, Damian C., Lockard, Thomas, Kraus, Richard G., Benedict, Lorin X., Sterne, Philip A., Bethkenhagen, Mandy, Hamel, Sebastien, and Bennett, Bard I. Fri .
"Atom-in-jellium equations of state in the high-energy-density regime". United States. https://doi.org/10.1103/physreve.99.063210. https://www.osti.gov/servlets/purl/1841338.
@article{osti_1841338,
title = {Atom-in-jellium equations of state in the high-energy-density regime},
author = {Swift, Damian C. and Lockard, Thomas and Kraus, Richard G. and Benedict, Lorin X. and Sterne, Philip A. and Bethkenhagen, Mandy and Hamel, Sebastien and Bennett, Bard I.},
abstractNote = {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.},
doi = {10.1103/physreve.99.063210},
journal = {Physical Review. E},
number = 6,
volume = 99,
place = {United States},
year = {Fri Jun 28 00:00:00 EDT 2019},
month = {Fri Jun 28 00:00:00 EDT 2019}
}
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Works referenced in this record:
Atomic vibrations in a self-consistent-field atom-in-jellium model of condensed matter
journal, August 1990
- Liberman, David A.; Bennett, Bard I.
- Physical Review B, Vol. 42, Issue 4
Thomas-Fermi molecular-dynamics, linear screening, and mean-field theories of plasmas
journal, July 1992
- Zérah, G.; Clérouin, J.; Pollock, E. L.
- Physical Review Letters, Vol. 69, Issue 3
Critical Point of Metals from the van der Waals Model
journal, January 1971
- Young, David A.; Alder, Berni J.
- Physical Review A, Vol. 3, Issue 1
Absolute Equation-of-State Data in the 10–40 Mbar (1–4 TPa) Regime
journal, February 1998
- Cauble, R.; Perry, T. S.; Bach, D. R.
- Physical Review Letters, Vol. 80, Issue 6
Thermophysical properties of liquid iron
journal, November 1994
- Beutl, M.; Pottlacher, G.; J�ger, H.
- International Journal of Thermophysics, Vol. 15, Issue 6
Theory and experiment for ultrahigh pressure shock Hugoniots
journal, December 2001
- Rozsnyai, Balazs F.; Albritton, James R.; Young, David A.
- Physics Letters A, Vol. 291, Issue 4-5
Path integral Monte Carlo simulations of warm dense aluminum
journal, June 2018
- Driver, K. P.; Soubiran, F.; Militzer, B.
- Physical Review E, Vol. 97, Issue 6
Temperature-Dependent Debye Temperature and Specific Capacity of Graphene
journal, December 2016
- Ren, Xiao-Xia; Kang, Wei; Cheng, Zheng-Fu
- Chinese Physics Letters, Vol. 33, Issue 12
Equation of state of beryllium at shock pressures of 0.4–1.1 TPa (4–11 Mbar)
journal, September 1997
- Nellis, W. J.; Moriarty, J. A.; Mitchell, A. C.
- Journal of Applied Physics, Vol. 82, Issue 5
Multiphase equation of state for carbon addressing high pressures and temperatures
journal, June 2014
- Benedict, Lorin X.; Driver, Kevin P.; Hamel, Sebastien
- Physical Review B, Vol. 89, Issue 22
Studies in Molecular Dynamics. VII. Hard‐Sphere Distribution Functions and an Augmented van der Waals Theory
journal, March 1969
- Alder, B. J.; Hecht, C. E.
- The Journal of Chemical Physics, Vol. 50, Issue 5
First-principles simulations of warm dense lithium fluoride
journal, April 2017
- Driver, K. P.; Militzer, B.
- Physical Review E, Vol. 95, Issue 4
Absolute Hugoniot measurements from a spherically convergent shock using x-ray radiography
journal, May 2018
- Swift, Damian C.; Kritcher, Andrea L.; Hawreliak, James A.
- Review of Scientific Instruments, Vol. 89, Issue 5
Ab initio simulation of liquid Mo and W near the liquid–gas coexistence curve
journal, January 2018
- Minakov, D. V.; Levashov, P. R.
- Journal of Physics: Conference Series, Vol. 946
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
Pseudoatom molecular dynamics
journal, January 2015
- Starrett, C. E.; Daligault, J.; Saumon, D.
- Physical Review E, Vol. 91, Issue 1
Calculations of high-pressure properties of beryllium: Construction of a multiphase equation of state
journal, February 2009
- Benedict, Lorin X.; Ogitsu, Tadashi; Trave, Andrea
- Physical Review B, Vol. 79, Issue 6
Purgatorio—a new implementation of the Inferno algorithm
journal, May 2006
- Wilson, B.; Sonnad, V.; Sterne, P.
- Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 99, Issue 1-3
Zur Theorie der spezifischen Wärmen
journal, January 1912
- Debye, P.
- Annalen der Physik, Vol. 344, Issue 14
Multiphase aluminum equations of state via density functional theory
journal, October 2016
- Sjostrom, Travis; Crockett, Scott; Rudin, Sven
- Physical Review B, Vol. 94, Issue 14
Shock compression measurements at 1 to 7 TPa
journal, June 1982
- Ragan, Charles E.
- Physical Review A, Vol. 25, Issue 6
First-Principles Simulations of Warm Dense Lithium Fluoride
text, January 2017
- Driver, K. P.; Militzer, B.
- arXiv
A new quotidian equation of state (QEOS) for hot dense matter
journal, January 1988
- More, R. M.; Warren, K. H.; Young, D. A.
- Physics of Fluids, Vol. 31, Issue 10
A new global equation of state model for hot, dense matter
journal, September 1995
- Young, David A.; Corey, Ellen M.
- Journal of Applied Physics, Vol. 78, Issue 6
Equation of state of dense plasmas with pseudoatom molecular dynamics
journal, June 2016
- Starrett, C. E.; Saumon, D.
- Physical Review E, Vol. 93, Issue 6
The melting curve of iron at extreme pressures: Implications for planetary cores
journal, September 2011
- Morard, G.; Bouchet, J.; Valencia, D.
- High Energy Density Physics, Vol. 7, Issue 3
Estimate of Beryllium Critical Point on the Basis of Correspondence between the Critical and the Zeno-Line Parameters
journal, December 2012
- Apfelbaum, E. M.
- The Journal of Physical Chemistry B, Vol. 116, Issue 50
Simulation of quantum many-body systems by path-integral methods
journal, September 1984
- Pollock, E. L.; Ceperley, D. M.
- Physical Review B, Vol. 30, Issue 5
First-principles equation-of-state table of beryllium based on density-functional theory calculations
journal, June 2017
- Ding, Y. H.
- Physics of Plasmas, Vol. 24, Issue 6
Explicit local exchange-correlation potentials
journal, October 1971
- Hedin, L.; Lundqvist, B. I.
- Journal of Physics C: Solid State Physics, Vol. 4, Issue 14
Quantum molecular dynamics simulations of hot, dense hydrogen
journal, December 1995
- Collins, L.; Kwon, I.; Kress, J.
- Physical Review E, Vol. 52, Issue 6
Inhomogeneous Electron Gas
journal, November 1964
- Hohenberg, P.; Kohn, W.
- Physical Review, Vol. 136, Issue 3B, p. B864-B871
Note on Exchange Phenomena in the Thomas Atom
journal, July 1930
- Dirac, P. A. M.
- Mathematical Proceedings of the Cambridge Philosophical Society, Vol. 26, Issue 3
First-principles equations of state for simulations of shock waves in silicon
journal, November 2001
- Swift, D. C.; Ackland, G. J.; Hauer, A.
- Physical Review B, Vol. 64, Issue 21
Temperature Dependence of the Debye Temperatures for the Thermodynamic Functions of Alkali Halide Crystals
journal, August 1963
- Tosi, M. P.; Fumi, F. G.
- Physical Review, Vol. 131, Issue 4
The calculation of atomic fields
journal, January 1927
- Thomas, L. H.
- Mathematical Proceedings of the Cambridge Philosophical Society, Vol. 23, Issue 5
Absolute Equation-of-State Measurement for Polystyrene from 25 to 60 Mbar Using a Spherically Converging Shock Wave
journal, July 2018
- Döppner, T.; Swift, D. C.; Kritcher, A. L.
- Physical Review Letters, Vol. 121, Issue 2
Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981
- Perdew, J. P.; Zunger, Alex
- Physical Review B, Vol. 23, Issue 10, p. 5048-5079
Self-consistent field model for condensed matter
journal, December 1979
- Liberman, David A.
- Physical Review B, Vol. 20, Issue 12
High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases
journal, August 1954
- Zwanzig, Robert W.
- The Journal of Chemical Physics, Vol. 22, Issue 8
Shock Hugoniot measurements of CH at Gbar pressures at the NIF
journal, March 2016
- Kritcher, A. L.; Doeppner, T.; Swift, D.
- Journal of Physics: Conference Series, Vol. 688
Molten Salts: Volume 4, Part 1, Fluorides and Mixtures Electrical Conductance, Density, Viscosity, and Surface Tension Data
journal, January 1974
- Janz, G. J.; Gardner, G. L.; Krebs, Ursula
- Journal of Physical and Chemical Reference Data, Vol. 3, Issue 1
First-principles prediction of the softening of the silicon shock Hugoniot curve
journal, September 2016
- Hu, S. X.; Militzer, B.; Collins, L. A.
- Physical Review B, Vol. 94, Issue 9
Ab initio equation of state of iron up to 1500 GPa
journal, March 2013
- Bouchet, J.; Mazevet, S.; Morard, G.
- Physical Review B, Vol. 87, Issue 9