Path integral Monte Carlo and density functional molecular dynamics simulations of warm dense MgSiO3

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

doi:10.1103/PhysRevB.101.024107

Title: Path integral Monte Carlo and density functional molecular dynamics simulations of warm dense ${MgSiO}_{3}$

Journal Article · Tue Jan 21 00:00:00 EST 2020 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.101.024107· OSTI ID:1593521

^[1];

^[2];

^[1]; Militzer, Burkhard ^[1]

Univ. of California, Berkeley, CA (United States)
Univ. of California, Berkeley, CA (United States); Univ. Claude Bernard, Lyon (France)

In order to provide a comprehensive theoretical description of MgSiO₃ at extreme conditions, we combine results from path integral Monte Carlo and density functional molecular dynamics simulations and generate a consistent equation of state for this material. We consider a wide range of temperature and density conditions from 10⁴ to 10⁸ K and from 0.321 to 64.2 g/cm^-3 (0.1- to 20-fold the ambient density). We study how the L and K shell electrons are ionized with increasing temperature and pressure. We derive the shock Hugoniot curve and compare with experimental results. Our Hugoniot curve is in good agreement with the experiments, and we predict a broad compression maximum that is dominated by the K shell ionization of all three nuclei while the peak compression ratio of 4.70 is obtained when the Si and Mg nuclei are ionized. To conclude, we analyze the heat capacity and structural properties of the liquid.

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

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

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

OSTI ID:: 1593521

Alternate ID(s):: OSTI ID: 1633893

Journal Information:: Physical Review B, Vol. 101, Issue 2; Related Information: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.101.024107#supplemental; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 11 works

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Title: Path integral Monte Carlo and density functional molecular dynamics simulations of warm dense ${MgSiO}_{3}$