Title: Path integral Monte Carlo and density functional molecular dynamics simulations of warm dense ${\mathrm{MgSiO}}_3$

Abstract

In order to provide a comprehensive theoretical description of MgSiO ₃ 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 10 ⁴ to 10 ⁸ 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.

Authors:

González-Cataldo, Felipe  ^[1];

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• Search DOE PAGES for ORCID "0000-0003-2709-7271"
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Soubiran, François  ^[2];

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• Search DOE PAGES for ORCID "0000-0002-0982-5178"
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Peterson, Henry  ^[1];

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• Search DOE PAGES for ORCID "0000-0003-3491-7688"
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Militzer, Burkhard ^[1]

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

Publication Date:

2020-01-21

Research Org.:

Univ. of California, Berkeley, CA (United States)

Sponsoring Org.:

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

OSTI Identifier:

1593521

Grant/Contract Number:  

SC0016248; NA0003842; LFR-17-449059; 74160058; NSF ACI 1640776

Resource Type:

Accepted Manuscript

Journal Name:

Physical Review B

Additional Journal Information:

Journal Volume: 101; Journal Issue: 2; Related Information: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.101.024107#supplemental; Journal ID: ISSN 2469-9950

Publisher:

American Physical Society (APS)

Country of Publication:

United States

Language:

English

Subject:

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; statistical physics; plasma physics; fluid dynamics; condensed matter & materials physics