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Title: Shock compression of strongly correlated oxides: A liquid-regime equation of state for cerium(IV) oxide

Abstract

Here, the shock Hugoniot for full-density and porous CeO 2 was investigated in the liquid regime using ab initio molecular dynamics (AIMD) simulations with Erpenbeck's approach based on the Rankine-Hugoniot jump conditions. The phase space was sampled by carrying out NVT simulations for isotherms between 6000 and 100 000 K and densities ranging from ρ = 2.5 to 20 g/cm 3. The impact of on-site Coulomb interaction corrections +U on the equation of state (EOS) obtained from AIMD simulations was assessed by direct comparison with results from standard density functional theory simulations. Classical molecular dynamics (CMD) simulations were also performed to model atomic-scale shock compression of larger porous CeO 2 models. Results from AIMD and CMD compression simulations compare favorably with Z-machine shock data to 525 GPa and gas-gun data to 109 GPa for porous CeO 2 samples. Using results from AIMD simulations, an accurate liquid-regime Mie-Grüneisen EOS was built for CeO 2. In addition, a revised multiphase SESAME-type EOS was constrained using AIMD results and experimental data generated in this work. This study demonstrates the necessity of acquiring data in the porous regime to increase the reliability of existing analytical EOS models.

Authors:
 [1];  [1];  [1];  [1];  [1];  [1];  [2];  [1];  [3]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  3. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Sandia National Laboratories, Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1464202
Alternate Identifier(s):
OSTI ID: 1423712
Report Number(s):
SAND-2017-9738J
Journal ID: ISSN 2469-9950; PRBMDO; 666508; TRN: US1902379
Grant/Contract Number:  
AC04-94AL85000; NA0003525; AC52-06NA25396
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 97; Journal Issue: 12; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats

Weck, Philippe F., Cochrane, Kyle R., Root, Seth, Lane, James Matthew Doyle, Shulenburger, Luke, Carpenter, John H., Sjostrom, Travis, Mattsson, Thomas R., and Vogler, Tracy J. Shock compression of strongly correlated oxides: A liquid-regime equation of state for cerium(IV) oxide. United States: N. p., 2018. Web. doi:10.1103/PhysRevB.97.125106.
Weck, Philippe F., Cochrane, Kyle R., Root, Seth, Lane, James Matthew Doyle, Shulenburger, Luke, Carpenter, John H., Sjostrom, Travis, Mattsson, Thomas R., & Vogler, Tracy J. Shock compression of strongly correlated oxides: A liquid-regime equation of state for cerium(IV) oxide. United States. doi:10.1103/PhysRevB.97.125106.
Weck, Philippe F., Cochrane, Kyle R., Root, Seth, Lane, James Matthew Doyle, Shulenburger, Luke, Carpenter, John H., Sjostrom, Travis, Mattsson, Thomas R., and Vogler, Tracy J. Mon . "Shock compression of strongly correlated oxides: A liquid-regime equation of state for cerium(IV) oxide". United States. doi:10.1103/PhysRevB.97.125106. https://www.osti.gov/servlets/purl/1464202.
@article{osti_1464202,
title = {Shock compression of strongly correlated oxides: A liquid-regime equation of state for cerium(IV) oxide},
author = {Weck, Philippe F. and Cochrane, Kyle R. and Root, Seth and Lane, James Matthew Doyle and Shulenburger, Luke and Carpenter, John H. and Sjostrom, Travis and Mattsson, Thomas R. and Vogler, Tracy J.},
abstractNote = {Here, the shock Hugoniot for full-density and porous CeO2 was investigated in the liquid regime using ab initio molecular dynamics (AIMD) simulations with Erpenbeck's approach based on the Rankine-Hugoniot jump conditions. The phase space was sampled by carrying out NVT simulations for isotherms between 6000 and 100 000 K and densities ranging from ρ = 2.5 to 20 g/cm3. The impact of on-site Coulomb interaction corrections +U on the equation of state (EOS) obtained from AIMD simulations was assessed by direct comparison with results from standard density functional theory simulations. Classical molecular dynamics (CMD) simulations were also performed to model atomic-scale shock compression of larger porous CeO2 models. Results from AIMD and CMD compression simulations compare favorably with Z-machine shock data to 525 GPa and gas-gun data to 109 GPa for porous CeO2 samples. Using results from AIMD simulations, an accurate liquid-regime Mie-Grüneisen EOS was built for CeO2. In addition, a revised multiphase SESAME-type EOS was constrained using AIMD results and experimental data generated in this work. This study demonstrates the necessity of acquiring data in the porous regime to increase the reliability of existing analytical EOS models.},
doi = {10.1103/PhysRevB.97.125106},
journal = {Physical Review B},
number = 12,
volume = 97,
place = {United States},
year = {2018},
month = {3}
}

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