skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Exchange-correlation thermal effects in shocked deuterium: Softening the principal Hugoniot and thermophysical properties

Abstract

We investigate Exchange–correlation (XC) thermal effect for transport and optical properties of deuterium along the principal Hugoniot. The study is performed using ab initio molecular dynamics simulations within the Mermin–Kohn–Sham density functional theory. XC thermal effects are taken into account via the temperature-dependent Karasiev–Dufty–Trickey (KDT16) generalized gradient approximation functional [Phys. Rev. Lett. 120, 076401 (2018)]. We reveal that XC thermal effects account for the softening of the Hugoniot at pressures P > 250 GPa and improve agreement with recent experimental measurements. Moreover, XC thermal effects lead to the reflectivity increase by about 2% for shock speeds above 20 km/s. Calculated reflectivity for shock speeds up to 50 km/s is in excellent agreement with recent experimental measurements on the OMEGA Laser System. The dc conductivity is increased by about 4% due to XC thermal effects. The system evolution along the Hugoniot crosses the so-called warm-dense-matter regime, and XC thermal effects must be taken into account to accurately predict the thermophysical properties across warm dense conditions.

Authors:
 [1];  [1];  [1];  [1]
  1. Univ. of Rochester, NY (United States)
Publication Date:
Research Org.:
Univ. of Rochester, NY (United States). Lab. for Laser Energetics
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF)
OSTI Identifier:
1530394
Alternate Identifier(s):
OSTI ID: 1546264
Report Number(s):
2018-337, 1503
Journal ID: ISSN 2469-9950; PRBMDO; 2018-337, 1503, 2462
Grant/Contract Number:  
NA0003856; PHY-1802964
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 99; Journal Issue: 21; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Karasiev, V. V., Hu, S. X., Zaghoo, M., and Boehly, T. R. Exchange-correlation thermal effects in shocked deuterium: Softening the principal Hugoniot and thermophysical properties. United States: N. p., 2019. Web. doi:10.1103/PhysRevB.99.214110.
Karasiev, V. V., Hu, S. X., Zaghoo, M., & Boehly, T. R. Exchange-correlation thermal effects in shocked deuterium: Softening the principal Hugoniot and thermophysical properties. United States. doi:10.1103/PhysRevB.99.214110.
Karasiev, V. V., Hu, S. X., Zaghoo, M., and Boehly, T. R. Fri . "Exchange-correlation thermal effects in shocked deuterium: Softening the principal Hugoniot and thermophysical properties". United States. doi:10.1103/PhysRevB.99.214110. https://www.osti.gov/servlets/purl/1530394.
@article{osti_1530394,
title = {Exchange-correlation thermal effects in shocked deuterium: Softening the principal Hugoniot and thermophysical properties},
author = {Karasiev, V. V. and Hu, S. X. and Zaghoo, M. and Boehly, T. R.},
abstractNote = {We investigate Exchange–correlation (XC) thermal effect for transport and optical properties of deuterium along the principal Hugoniot. The study is performed using ab initio molecular dynamics simulations within the Mermin–Kohn–Sham density functional theory. XC thermal effects are taken into account via the temperature-dependent Karasiev–Dufty–Trickey (KDT16) generalized gradient approximation functional [Phys. Rev. Lett. 120, 076401 (2018)]. We reveal that XC thermal effects account for the softening of the Hugoniot at pressures P > 250 GPa and improve agreement with recent experimental measurements. Moreover, XC thermal effects lead to the reflectivity increase by about 2% for shock speeds above 20 km/s. Calculated reflectivity for shock speeds up to 50 km/s is in excellent agreement with recent experimental measurements on the OMEGA Laser System. The dc conductivity is increased by about 4% due to XC thermal effects. The system evolution along the Hugoniot crosses the so-called warm-dense-matter regime, and XC thermal effects must be taken into account to accurately predict the thermophysical properties across warm dense conditions.},
doi = {10.1103/PhysRevB.99.214110},
journal = {Physical Review B},
number = 21,
volume = 99,
place = {United States},
year = {2019},
month = {6}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 5 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

High-Precision Shock Wave Measurements of Deuterium: Evaluation of Exchange-Correlation Functionals at the Molecular-to-Atomic Transition
journal, January 2017


Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

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
  • DOI: 10.1016/j.jqsrt.2005.05.053

The Interior Structure, Composition, and Evolution of Giant Planets
journal, December 2009


First-principles opacity table of warm dense deuterium for inertial-confinement-fusion applications
journal, September 2014


Ab initio determination of electrical and thermal conductivity of liquid aluminum
journal, September 2005


An electron conductivity model for dense plasmas
journal, January 1984

  • Lee, Y. T.; More, R. M.
  • Physics of Fluids, Vol. 27, Issue 5
  • DOI: 10.1063/1.864744

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997


Breakdown of Fermi Degeneracy in the Simplest Liquid Metal
journal, February 2019


Molecular-Atomic Transition along the Deuterium Hugoniot Curve with Coupled Electron-Ion Monte Carlo Simulations
journal, July 2015


Dynamical and optical properties of warm dense hydrogen
journal, April 2001


Introducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations
journal, December 2010


Shock Compression of Liquid Deuterium up to 1 TPa
journal, June 2019


Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format
journal, April 2014

  • Jollet, François; Torrent, Marc; Holzwarth, Natalie
  • Computer Physics Communications, Vol. 185, Issue 4
  • DOI: 10.1016/j.cpc.2013.12.023

Equations of State of Elements Based on the Generalized Fermi-Thomas Theory
journal, May 1949


Importance of finite-temperature exchange correlation for warm dense matter calculations
journal, June 2016


Calculations of the transport properties within the PAW formalism
journal, January 2010


Higher-accuracy van der Waals density functional
journal, August 2010


Electrical conductivity for warm, dense aluminum plasmas and liquids
journal, August 2002


Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

Quantum Molecular Dynamics calculations of radiative opacities
journal, June 2003


Status of free-energy representations for the homogeneous electron gas
journal, May 2019


Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso
journal, December 2014

  • Karasiev, Valentin V.; Sjostrom, Travis; Trickey, S. B.
  • Computer Physics Communications, Vol. 185, Issue 12
  • DOI: 10.1016/j.cpc.2014.08.023

Kubo–Greenwood electrical conductivity formulation and implementation for projector augmented wave datasets
journal, December 2017


Van der Waals Density Functional for General Geometries
journal, June 2004


Reflectivity of warm dense deuterium along the principal Hugoniot
journal, June 2012


Mean-Value Point in the Brillouin Zone
journal, June 1973


ABINIT: First-principles approach to material and nanosystem properties
journal, December 2009


Shock-Induced Transformation of Liquid Deuterium into a Metallic Fluid
journal, June 2000


Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981


Thermal Properties of the Inhomogeneous Electron Gas
journal, March 1965


Thermophysical properties of warm dense hydrogen using quantum molecular dynamics simulations
journal, May 2008


A brief introduction to the ABINIT software package
journal, January 2005


Quantum molecular-dynamics study of the electrical and optical properties of shocked liquid nitrogen
journal, February 2003


First-principles equation-of-state table of deuterium for inertial confinement fusion applications
journal, December 2011


Introducing PROFESS: A new program for orbital-free density functional theory calculations
journal, December 2008

  • Ho, Gregory S.; Lignères, Vincent L.; Carter, Emily A.
  • Computer Physics Communications, Vol. 179, Issue 11
  • DOI: 10.1016/j.cpc.2008.07.002

Deorbitalization strategies for meta-generalized-gradient-approximation exchange-correlation functionals
journal, November 2017


Accurate Homogeneous Electron Gas Exchange-Correlation Free Energy for Local Spin-Density Calculations
journal, February 2014


Generalized-gradient-approximation noninteracting free-energy functionals for orbital-free density functional calculations
journal, September 2012


Simulations of the optical properties of warm dense aluminum
journal, January 2005


The Boltzmann Equation in the Theory of Electrical Conduction in Metals
journal, April 1958


Nonempirical Semilocal Free-Energy Density Functional for Matter under Extreme Conditions
journal, February 2018


Comparison of density functional approximations and the finite-temperature Hartree-Fock approximation in warm dense lithium
journal, November 2012


Density functional theory at finite temperatures
journal, May 1988


Multiphase equation of state of hydrogen from ab initio calculations in the range 0.2 to 5 g/cc up to 10 eV
journal, March 2011