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

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

Abstract

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.

Authors:
 [1];  [1];  [1];  [1];  [1];  [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1226083
Alternate Identifier(s):
OSTI ID: 1181624
Report Number(s):
SAND-2014-15132J
Journal ID: ISSN 1098-0121; PRBMDO; 534299
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 90; Journal Issue: 18; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Mattsson, Thomas R., Root, Seth, Mattsson, Ann E., Shulenburger, Luke, Magyar, Rudolph J., and Flicker, Dawn G. Validating density-functional theory simulations at high energy-density conditions with liquid krypton shock experiments to 850 GPa on Sandia's Z machine. United States: N. p., 2014. Web. doi:10.1103/PhysRevB.90.184105.
Mattsson, Thomas R., Root, Seth, Mattsson, Ann E., Shulenburger, Luke, Magyar, Rudolph J., & Flicker, Dawn G. Validating density-functional theory simulations at high energy-density conditions with liquid krypton shock experiments to 850 GPa on Sandia's Z machine. United States. https://doi.org/10.1103/PhysRevB.90.184105
Mattsson, Thomas R., Root, Seth, Mattsson, Ann E., Shulenburger, Luke, Magyar, Rudolph J., and Flicker, Dawn G. 2014. "Validating density-functional theory simulations at high energy-density conditions with liquid krypton shock experiments to 850 GPa on Sandia's Z machine". United States. https://doi.org/10.1103/PhysRevB.90.184105. https://www.osti.gov/servlets/purl/1226083.
@article{osti_1226083,
title = {Validating density-functional theory simulations at high energy-density conditions with liquid krypton shock experiments to 850 GPa on Sandia's Z machine},
author = {Mattsson, Thomas R. and Root, Seth and Mattsson, Ann E. and Shulenburger, Luke and Magyar, Rudolph J. and Flicker, Dawn G.},
abstractNote = {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.},
doi = {10.1103/PhysRevB.90.184105},
url = {https://www.osti.gov/biblio/1226083}, journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 18,
volume = 90,
place = {United States},
year = {Tue Nov 11 00:00:00 EST 2014},
month = {Tue Nov 11 00:00:00 EST 2014}
}

Journal Article:

Citation Metrics:
Cited by: 26 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Shock compression of hydrocarbon foam to 200 GPa: Experiments, atomistic simulations, and mesoscale hydrodynamic modeling
journal, September 2013


Quantum Monte Carlo Benchmark of Exchange-Correlation Functionals for Bulk Water
journal, May 2014


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


The Solid State of Rare Gases
journal, July 1964


Properties of shock-compressed liquid krypton at pressures of up to 90 GPa
journal, August 1999


Shock-Wave Exploration of the High-Pressure Phases of Carbon
journal, December 2008


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


The AM05 density functional applied to solids
journal, February 2008


Hybrid algorithms in quantum Monte Carlo
journal, December 2012


Inhomogeneous Electron Gas
journal, November 1964


Near-absolute Hugoniot measurements in aluminum to 500 GPa using a magnetically accelerated flyer plate technique
journal, October 2003


Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions
journal, June 2014


Magnetically accelerated, ultrahigh velocity flyer plates for shock wave experiments
journal, October 2005


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Shock Compression of Quartz to 1.6 TPa: Redefining a Pressure Standard
journal, November 2009


Probing the Interiors of the Ice Giants: Shock Compression of Water to 700 GPa and 3.8 g / cm 3
journal, February 2012


Carbon dioxide shock and reshock equation of state data to 8 Mbar: Experiments and simulations
journal, June 2013


Thermal Properties of the Inhomogeneous Electron Gas
journal, March 1965


First-principles and classical molecular dynamics simulation of shocked polymers
journal, February 2010


High-Pressure Melting Curves of Argon, Krypton, and Xenon: Deviation from Corresponding States Theory
journal, June 2001


Phase behavior of krypton and xenon to 50 GPa
journal, June 2002


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


Designing meaningful density functional theory calculations in materials science—a primer
journal, November 2004


Functional designed to include surface effects in self-consistent density functional theory
journal, August 2005


Edge Electron Gas
journal, October 1998


Calculation of the lattice constant of solids with semilocal functionals
journal, February 2009


Shock Compression of a Fifth Period Element: Liquid Xenon to 840 GPa
journal, August 2010


Quantum Monte Carlo applied to solids
journal, December 2013


Thermal-Expansion Measurements and Thermodynamics of Solid Krypton
journal, August 1968


Benchmarking exchange-correlation functionals for hydrogen at high pressures using quantum Monte Carlo
journal, May 2014


Projector augmented-wave method
journal, December 1994


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Ab initiomolecular dynamics for liquid metals
journal, January 1993


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Neutron Diffraction Study of Krypton in the Liquid State
journal, February 1961


Refractive Indices of the Condensed Inert Gases
journal, May 1969


Phase transitions under shock-wave loading
journal, July 1977


First-principles calculation of entropy for liquid metals
journal, December 2013


High-Pressure Melting Curves of Argon, Krypton, and Xenon: Deviation from Corresponding States Theory
text, January 2001


Works referencing / citing this record:

First-principles equation of state calculations of warm dense nitrogen
journal, February 2016


Properties of B 4 C in the shocked state for pressures up to 1.5 TPa
journal, May 2017


Magnesium oxide at extreme temperatures and pressures studied with first-principles simulations
journal, December 2019


Experimental validation of thermodynamic mixture rules at extreme pressures and densities
journal, January 2018


Equation of state, ionic structure, and phase diagram of warm dense krypton
journal, September 2019