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:
-
- 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:
- 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. Tue .
"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},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
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}
}
Web of Science
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