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

Thomas R. Mattsson, Seth Root, Ann E. Mattsson, Luke Shulenburger, Rudolph J. Magyar, and Dawn G. Flicker
Phys. Rev. B 90, 184105 – Published 11 November 2014

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). Finally, 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.

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  • Received 1 July 2014
  • Revised 30 September 2014

DOI:https://doi.org/10.1103/PhysRevB.90.184105

©2014 American Physical Society

Authors & Affiliations

Thomas R. Mattsson*, Seth Root, Ann E. Mattsson, Luke Shulenburger§, Rudolph J. Magyar, and Dawn G. Flicker

  • Sandia National Laboratories, Albuquerque, New Mexico 87185, USA

  • *trmatts@sandia.gov
  • sroot@sandia.gov
  • aematts@sandia.gov
  • §lshulen@sandia.gov
  • rjmagya@sandia.gov
  • dgflick@sandia.gov

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Vol. 90, Iss. 18 — 1 November 2014

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