Magnesium oxide at extreme temperatures and pressures studied with first-principles simulations

Soubiran, François; González-Cataldo, Felipe; Driver, Kevin P.; Zhang, Shuai; Militzer, Burkhard

doi:10.1063/1.5126624

Title: Magnesium oxide at extreme temperatures and pressures studied with first-principles simulations

Journal Article · 02 December 2019 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5126624 · OSTI ID:1633879

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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

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.

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Research Organization:: Univ. of California, San Diego, CA (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

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

Grant/Contract Number:: NA0003842; SC0016248; AC52-07NA27344

OSTI ID:: 1633879

Alternate ID(s):: OSTI ID: 1576664; OSTI ID: 1669248

Report Number(s):: LLNL-JRNL-813897; TRN: US2201255

Journal Information:: Journal of Chemical Physics, Vol. 151, Issue 21; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 12 works

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Equation of State of Hot, Dense Magnesium Derived with First-PrinciplesComputer Simulations González-Cataldo, Felipe; Soubiran, François; Militzer, Burkhard arXiv https://doi.org/10.48550/arxiv.2008.08459	text	January 2020
First-Principles Equation of State Database for Warm Dense Matter Computation Militzer, Burkhard; Gonzalez-Cataldo, Felipe; Zhang, Shuai arXiv https://doi.org/10.48550/arxiv.2012.07093	text	January 2020

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