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

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.

doi:10.1103/PhysRevB.97.125106

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

Journal Article · Mon Mar 05 00:00:00 EST 2018 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.97.125106· OSTI ID:1464202

Weck, Philippe F. ^[1]; Cochrane, Kyle R. ^[1]; Root, Seth ^[1]; Lane, James Matthew Doyle ^[1]; Shulenburger, Luke ^[1]; Carpenter, John H. ^[1]; Sjostrom, Travis ^[2]; Mattsson, Thomas R. ^[1]; Vogler, Tracy J. ^[3]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sandia National Lab. (SNL-CA), Livermore, CA (United States)

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.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Sandia National Laboratories, Livermore, CA (United States)

Sponsoring Organization:: USDOE; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000; AC52-06NA25396; NA0003525

OSTI ID:: 1464202

Alternate ID(s):: OSTI ID: 1423712
OSTI ID: 1498215

Report Number(s):: SAND--2017-9738J; 666508

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 12 Vol. 97; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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