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Title: 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
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  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
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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 Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC04-94AL85000
OSTI ID:
1226083
Alternate ID(s):
OSTI ID: 1181624
Report Number(s):
SAND-2014-15132J; PRBMDO; 534299
Journal Information:
Physical Review. B, Condensed Matter and Materials Physics, Vol. 90, Issue 18; ISSN 1098-0121
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 26 works
Citation information provided by
Web of Science

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Cited By (7)

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
Multiple shock reverberation compression of dense Ne up to the warm dense regime: Evaluating the theoretical models journal April 2018
First-Principles Simulations of Warm Dense Lithium Fluoride text January 2017

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