Magnesium oxide at extreme temperatures and pressures studied with first-principles simulations
Abstract
We combine two first-principles 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 × 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 L-shell orbitals of magnesium and oxygen hybridize at high density. This results in a gradual ionization of the L-shell 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 andmore »
- Authors:
-
[1];
[2];
[3];
[4];
[2]
- 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):
- LLNL-JRNL-813897
Journal ID: ISSN 0021-9606; TRN: US2201255
- Grant/Contract Number:
- NA0003842; SC0016248; AC52-07NA27344
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 151; Journal Issue: 21; Journal ID: ISSN 0021-9606
- 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, González-Cataldo, Felipe, Driver, Kevin P., Zhang, Shuai, and Militzer, Burkhard. Magnesium oxide at extreme temperatures and pressures studied with first-principles simulations. United States: N. p., 2019.
Web. doi:10.1063/1.5126624.
Soubiran, François, González-Cataldo, Felipe, Driver, Kevin P., Zhang, Shuai, & Militzer, Burkhard. Magnesium oxide at extreme temperatures and pressures studied with first-principles simulations. United States. https://doi.org/10.1063/1.5126624
Soubiran, François, González-Cataldo, Felipe, Driver, Kevin P., Zhang, Shuai, and Militzer, Burkhard. Mon .
"Magnesium oxide at extreme temperatures and pressures studied with first-principles 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 first-principles simulations},
author = {Soubiran, François and González-Cataldo, Felipe and Driver, Kevin P. and Zhang, Shuai and Militzer, Burkhard},
abstractNote = {We combine two first-principles 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 × 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 L-shell orbitals of magnesium and oxygen hybridize at high density. This results in a gradual ionization of the L-shell 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}
}
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Works referencing / citing this record:
Path integral Monte Carlo and density functional molecular dynamics simulations of warm dense
journal, January 2020
- González-Cataldo, Felipe; Soubiran, François; Peterson, Henry
- Physical Review B, Vol. 101, Issue 2