Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Validating density-functional theory simulations at high energy-density conditions with liquid krypton shock experiments to 850 GPa on Sandia's Z machine

Journal Article · · Physical Review. B, Condensed Matter and Materials Physics
 [1];  [1];  [1];  [1];  [1];  [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
+ Show Author Affiliations
We use Sandia's Z machine and magnetically accelerated flyer plates to shock compress liquid krypton to 850 GPa and compare with results from density-functional theory (DFT) based simulations using the AM05 functional. We also employ quantum Monte Carlo calculations to motivate the choice of AM05. We conclude that the DFT results are sensitive to the quality of the pseudopotential in terms of scattering properties at high energy/temperature. A new Kr projector augmented wave potential was constructed with improved scattering properties which resulted in excellent agreement with the experimental results to 850 GPa and temperatures above 10 eV (110 kK). In conclusion, we present comparisons of our data from the Z experiments and DFT calculations to current equation of state models of krypton to determine the best model for high energy-density applications.
Research Organization:
Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
AC04-94AL85000
OSTI ID:
1226083
Alternate ID(s):
OSTI ID: 1181624
Report Number(s):
SAND--2014-15132J; 534299
Journal Information:
Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 18 Vol. 90; ISSN 1098-0121; ISSN PRBMDO
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

References (82)

The specific heat and some other thermodynamic properties of liquid krypton journal June 1970
The densities of liquid argon, krypton xenon, oxygen, nitrogen, carbon monoxide methane, and carbon tetrafluoride along the orthobaric liquid curve journal July 1969
The densities of liquid argon, krypton xenon, oxygen, nitrogen, carbon monoxide methane, and carbon tetrafluoride along the orthobaric liquid curve journal July 1969
Quantum Monte Carlo Benchmark of Exchange-Correlation Functionals for Bulk Water journal May 2014
Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions journal June 2014
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets journal May 2021
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect journal February 2020
Near-absolute Hugoniot measurements in aluminum to 500 GPa using a magnetically accelerated flyer plate technique journal October 2003
Laser interferometer for measuring high velocities of any reflecting surface journal November 1972
Adiabatic release measurements in aluminum from 240-to500-GPa states on the principal Hugoniot journal April 2005
Magnetically accelerated, ultrahigh velocity flyer plates for shock wave experiments journal October 2005
The AM05 density functional applied to solids journal February 2008
Shock compression of hydrocarbon foam to 200 GPa: Experiments, atomistic simulations, and mesoscale hydrodynamic modeling journal September 2013
Designing meaningful density functional theory calculations in materials science—a primer journal November 2004
Designing meaningful density functional theory calculations in materials science—a primer journal November 2004
Hybrid algorithms in quantum Monte Carlo journal December 2012
Neutron Diffraction Study of Krypton in the Liquid State journal February 1961
Inhomogeneous Electron Gas journal November 1964
Thermal Properties of the Inhomogeneous Electron Gas journal March 1965
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
Thermal-Expansion Measurements and Thermodynamics of Solid Krypton journal August 1968
Refractive Indices of the Condensed Inert Gases journal May 1969
Self-interaction correction to density-functional approximations for many-electron systems journal May 1981
Solid krypton: Equation of state and elastic properties journal January 1989
X-ray absorption spectroscopy on solid krypton up to 20 GPa journal February 1989
Ab initiomolecular dynamics for liquid metals journal January 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal May 1994
Projector augmented-wave method journal December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Phase behavior of krypton and xenon to 50 GPa journal June 2002
Density-functional calculations of the liquid deuterium Hugoniot, reshock, and reverberation timing journal August 2003
Functional designed to include surface effects in self-consistent density functional theory journal August 2005
Calculation of the lattice constant of solids with semilocal functionals journal February 2009
First-principles and classical molecular dynamics simulation of shocked polymers journal February 2010
Carbon dioxide shock and reshock equation of state data to 8 Mbar: Experiments and simulations journal June 2013
Adiabatic release measurements in α -quartz between 300 and 1200 GPa: Characterization of α -quartz as a shock standard in the multimegabar regime journal November 2013
Quantum Monte Carlo applied to solids journal December 2013
Benchmarking exchange-correlation functionals for hydrogen at high pressures using quantum Monte Carlo journal May 2014
First-principles calculation of entropy for liquid metals journal December 2013
Shock Compression of Quartz to 1.6 TPa: Redefining a Pressure Standard journal November 2009
Shock Compression of a Fifth Period Element: Liquid Xenon to 840 GPa journal August 2010
Probing the Interiors of the Ice Giants: Shock Compression of Water to 700 GPa and 3.8     g / cm 3 journal February 2012
Edge Electron Gas journal October 1998
High-Pressure Melting Curves of Argon, Krypton, and Xenon: Deviation from Corresponding States Theory journal June 2001
The Solid State of Rare Gases journal July 1964
Phase transitions under shock-wave loading journal July 1977
Neutron Diffraction Study of Krypton in the Liquid State journal February 1961
Thermal Properties of the Inhomogeneous Electron Gas journal March 1965
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
Thermal-Expansion Measurements and Thermodynamics of Solid Krypton journal August 1968
Refractive Indices of the Condensed Inert Gases journal May 1969
Self-interaction correction to density-functional approximations for many-electron systems journal May 1981
Solid krypton: Equation of state and elastic properties journal January 1989
X-ray absorption spectroscopy on solid krypton up to 20 GPa journal February 1989
Ab initiomolecular dynamics for liquid metals journal January 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal May 1994
Projector augmented-wave method journal December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Phase behavior of krypton and xenon to 50 GPa journal June 2002
Density-functional calculations of the liquid deuterium Hugoniot, reshock, and reverberation timing journal August 2003
Inhomogeneous Electron Gas journal March 1973
Functional designed to include surface effects in self-consistent density functional theory journal August 2005
Calculation of the lattice constant of solids with semilocal functionals journal February 2009
First-principles and classical molecular dynamics simulation of shocked polymers journal February 2010
Carbon dioxide shock and reshock equation of state data to 8 Mbar: Experiments and simulations journal June 2013
Adiabatic release measurements in α -quartz between 300 and 1200 GPa: Characterization of α -quartz as a shock standard in the multimegabar regime journal November 2013
Quantum Monte Carlo applied to solids journal December 2013
Benchmarking exchange-correlation functionals for hydrogen at high pressures using quantum Monte Carlo journal May 2014
First-principles calculation of entropy for liquid metals journal December 2013
Shock Compression of Quartz to 1.6 TPa: Redefining a Pressure Standard journal November 2009
Shock Compression of a Fifth Period Element: Liquid Xenon to 840 GPa journal August 2010
Probing the Interiors of the Ice Giants: Shock Compression of Water to 700 GPa and 3.8     g / cm 3 journal February 2012
Edge Electron Gas journal October 1998
High-Pressure Melting Curves of Argon, Krypton, and Xenon: Deviation from Corresponding States Theory journal June 2001
The Solid State of Rare Gases journal July 1964
Phase transitions under shock-wave loading journal July 1977
Shock-Wave Exploration of the High-Pressure Phases of Carbon journal December 2008
Properties of shock-compressed liquid krypton at pressures of up to 90 GPa journal August 1999
High-Pressure Melting Curves of Argon, Krypton, and Xenon: Deviation from Corresponding States Theory text January 2001
First-principles calculation of entropy for liquid metals text January 2013

Cited By (11)

Experimental validation of thermodynamic mixture rules at extreme pressures and densities journal January 2018
Magnesium oxide at extreme temperatures and pressures studied with first-principles simulations journal December 2019
Path integral Monte Carlo and density functional molecular dynamics simulations of warm dense MgSiO 3 journal January 2020
First-principles equation of state calculations of warm dense nitrogen journal February 2016
Equation of state, adiabatic sound speed, and Grüneisen coefficient of boron carbide along the principal Hugoniot to 700 GPa journal November 2016
Properties of B 4 C in the shocked state for pressures up to 1.5 TPa journal May 2017
Multiple shock reverberation compression of dense Ne up to the warm dense regime: Evaluating the theoretical models journal April 2018
Equation of state, ionic structure, and phase diagram of warm dense krypton journal September 2019
First-principles simulations of warm dense lithium fluoride journal April 2017
Path integral Monte Carlo simulations of warm dense aluminum journal June 2018
First-Principles Simulations of Warm Dense Lithium Fluoride text January 2017

Similar Records

First-principles calculations of the stability and incorporation of helium, xenon and krypton in uranium
Journal Article · Fri Jun 01 00:00:00 EDT 2012 · Journal of Nuclear Materials · OSTI ID:1046059
Stochastic and mixed density functional theory within the projector augmented wave formalism for simulation of warm dense matter
Journal Article · Mon Jul 31 20:00:00 EDT 2023 · Physical Review. E · OSTI ID:2205049
Shock compression response of poly(4-methyl-1-pentene) plastic to 985 GPa
Journal Article · Fri Nov 27 23:00:00 EST 2015 · Journal of Applied Physics · OSTI ID:22492988

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY