Equation of state of hot, dense magnesium derived with first-principles computer simulations

González-Cataldo, Felipe; Soubiran, François; Militzer, Burkhard

doi:10.1063/5.0017555

Title: Equation of state of hot, dense magnesium derived with first-principles computer simulations

Journal Article · Thu Sep 10 00:00:00 EDT 2020 · Physics of Plasmas

DOI:https://doi.org/10.1063/5.0017555· OSTI ID:1784747

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Univ. of California, Berkeley, CA (United States)
Univ. of California, Berkeley, CA (United States); Alternative Energies and Atomic Energy Commission (CEA), Arpajon (France); Univ. of Lyon (France)

Using two first-principles computer simulation techniques, path integral Monte Carlo and density functional theory molecular dynamics, we derive the equation of state of magnesium in the regime of warm dense matter, with densities ranging from 0.43 to 86.11 g cm^–3 and temperatures from 20,000 K to 5×10⁸ K. These conditions are relevant for the interiors of giant planets and stars as well as for shock compression measurements and inertial confinement fusion experiments. Here, we study ionization mechanisms and the electronic structure of magnesium as a function of density and temperature. We show that the L shell electrons, 2s and 2p energy bands, merge at high densities. This results in gradual ionization of the L-shell with increasing density and temperature. In this regard, Mg differs from MgO, which is also reflected in the shape of its principal shock Hugoniot curve. For Mg, we predict a single broad pressure-temperature region, where the shock compression ratio is approximately 4.9. Mg thus differs from Si and Al plasmas that exhibit two well-separated compression maxima on the Hugoniot curve for L and K shell ionizations. Finally, we study multiple shocks and effects of preheat and precompression.

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Research Organization:: Univ. of California, San Diego, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF); European Commission (EC); Comisión Nacional de Investigación Científica y Tecnológica (CONICYT)

Grant/Contract Number:: NA0003842; SC0016248; LFR-17-449059; 750901; 74160058; ACI-1640776

OSTI ID:: 1784747

Alternate ID(s):: OSTI ID: 1659350

Journal Information:: Physics of Plasmas, Vol. 27, Issue 9; ISSN 1070-664X

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

Country of Publication:: United States

Language:: English

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Title: Equation of state of hot, dense magnesium derived with first-principles computer simulations

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