Magnesium oxide at extreme temperatures and pressures studied with firstprinciples simulations
Abstract
We combine two firstprinciples computer simulation techniques, path integral Monte Carlo and density functional theory molecular dynamics, to determine the equation of state of magnesium oxide in the regime of warm dense matter, with densities ranging from 0.35 to 71 g cm^{3} and temperatures ranging from 10 000 K to 5 × 10^{8} K. These conditions are relevant for the interiors of giant planets and stars as well as for shock wave compression measurements and inertial confinement fusion experiments. We study the electronic structure of MgO and the ionization mechanisms as a function of density and temperature. We show that the Lshell orbitals of magnesium and oxygen hybridize at high density. This results in a gradual ionization of the Lshell with increasing density and temperature. In this regard, MgO behaves differently from pure oxygen, which is reflected in the shape of the MgO principal shock Hugoniot curve. The curve of oxygen shows two compression maxima, while that of MgO shows only one. We predict a maximum compression ratio of 4.66 to occur for a temperature of 6.73 × 10^{7} K. Lastly, we research how multiple shocks and ramp waves can be used to cover a large range of densities andmore »
 Authors:

 Univ. of California, Berkeley, CA (United States); Univ. of Lyon (France)
 Univ. of California, Berkeley, CA (United States)
 Univ. of California, Berkeley, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
 Univ. of California, Berkeley, CA (United States); Univ. of Rochester, NY (United States). Lab. for Laser Energetics
 Publication Date:
 Research Org.:
 Univ. of California, San Diego, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
 Sponsoring Org.:
 USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF)
 OSTI Identifier:
 1633879
 Alternate Identifier(s):
 OSTI ID: 1576664; OSTI ID: 1669248
 Report Number(s):
 LLNLJRNL813897
Journal ID: ISSN 00219606; TRN: US2201255
 Grant/Contract Number:
 NA0003842; SC0016248; AC5207NA27344
 Resource Type:
 Accepted Manuscript
 Journal Name:
 Journal of Chemical Physics
 Additional Journal Information:
 Journal Volume: 151; Journal Issue: 21; Journal ID: ISSN 00219606
 Publisher:
 American Institute of Physics (AIP)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Physics  Plasma physics , Physics  Condensed matter physics
Citation Formats
Soubiran, François, GonzálezCataldo, Felipe, Driver, Kevin P., Zhang, Shuai, and Militzer, Burkhard. Magnesium oxide at extreme temperatures and pressures studied with firstprinciples simulations. United States: N. p., 2019.
Web. doi:10.1063/1.5126624.
Soubiran, François, GonzálezCataldo, Felipe, Driver, Kevin P., Zhang, Shuai, & Militzer, Burkhard. Magnesium oxide at extreme temperatures and pressures studied with firstprinciples simulations. United States. https://doi.org/10.1063/1.5126624
Soubiran, François, GonzálezCataldo, Felipe, Driver, Kevin P., Zhang, Shuai, and Militzer, Burkhard. Mon .
"Magnesium oxide at extreme temperatures and pressures studied with firstprinciples simulations". United States. https://doi.org/10.1063/1.5126624. https://www.osti.gov/servlets/purl/1633879.
@article{osti_1633879,
title = {Magnesium oxide at extreme temperatures and pressures studied with firstprinciples simulations},
author = {Soubiran, François and GonzálezCataldo, Felipe and Driver, Kevin P. and Zhang, Shuai and Militzer, Burkhard},
abstractNote = {We combine two firstprinciples computer simulation techniques, path integral Monte Carlo and density functional theory molecular dynamics, to determine the equation of state of magnesium oxide in the regime of warm dense matter, with densities ranging from 0.35 to 71 g cm3 and temperatures ranging from 10 000 K to 5 × 108 K. These conditions are relevant for the interiors of giant planets and stars as well as for shock wave compression measurements and inertial confinement fusion experiments. We study the electronic structure of MgO and the ionization mechanisms as a function of density and temperature. We show that the Lshell orbitals of magnesium and oxygen hybridize at high density. This results in a gradual ionization of the Lshell with increasing density and temperature. In this regard, MgO behaves differently from pure oxygen, which is reflected in the shape of the MgO principal shock Hugoniot curve. The curve of oxygen shows two compression maxima, while that of MgO shows only one. We predict a maximum compression ratio of 4.66 to occur for a temperature of 6.73 × 107 K. Lastly, we research how multiple shocks and ramp waves can be used to cover a large range of densities and temperatures.},
doi = {10.1063/1.5126624},
journal = {Journal of Chemical Physics},
number = 21,
volume = 151,
place = {United States},
year = {2019},
month = {12}
}
Web of Science
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Works referencing / citing this record:
Path integral Monte Carlo and density functional molecular dynamics simulations of warm dense ${\mathrm{MgSiO}}_{3}$
journal, January 2020
 GonzálezCataldo, Felipe; Soubiran, François; Peterson, Henry
 Physical Review B, Vol. 101, Issue 2