Path integral Monte Carlo and density functional molecular dynamics simulations of warm dense
Abstract
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.
- Authors:
-
[1];
[2];
[1];
- Univ. of California, Berkeley, CA (United States)
- Univ. of California, Berkeley, CA (United States); Univ. Claude Bernard, Lyon (France)
- Publication Date:
- Research Org.:
- Univ. of California, Berkeley, CA (United States); Univ. of California, San Diego, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF)
- OSTI Identifier:
- 1593521
- Alternate Identifier(s):
- OSTI ID: 1633893
- 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
Citation Formats
González-Cataldo, Felipe, Soubiran, François, Peterson, Henry, and Militzer, Burkhard. Path integral Monte Carlo and density functional molecular dynamics simulations of warm dense MgSiO3. United States: N. p., 2020.
Web. doi:10.1103/PhysRevB.101.024107.
González-Cataldo, Felipe, Soubiran, François, Peterson, Henry, & Militzer, Burkhard. Path integral Monte Carlo and density functional molecular dynamics simulations of warm dense MgSiO3. United States. https://doi.org/10.1103/PhysRevB.101.024107
González-Cataldo, Felipe, Soubiran, François, Peterson, Henry, and Militzer, Burkhard. Tue .
"Path integral Monte Carlo and density functional molecular dynamics simulations of warm dense MgSiO3". United States. https://doi.org/10.1103/PhysRevB.101.024107. https://www.osti.gov/servlets/purl/1593521.
@article{osti_1593521,
title = {Path integral Monte Carlo and density functional molecular dynamics simulations of warm dense MgSiO3},
author = {González-Cataldo, Felipe and Soubiran, François and Peterson, Henry and Militzer, Burkhard},
abstractNote = {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.},
doi = {10.1103/PhysRevB.101.024107},
journal = {Physical Review B},
number = 2,
volume = 101,
place = {United States},
year = {2020},
month = {1}
}
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