Firstprinciples equation of state and electronic properties of warm dense oxygen
In this paper, we perform allelectron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFTMD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide densitytemperature range of 1–100 g cm ^{3} and 10 ^{4}–10 ^{9} K. By combining results from PIMC and DFTMD, we are able to compute pressures and internal energies from firstprinciples at all temperatures and provide a coherent equation of state. We compare our firstprinciples calculations with analytic equations of state, which tend to agree for temperatures above 8 × 10 ^{6} K. Paircorrelation functions and the electronic density of states reveal an evolving plasma structure and ionization process that is driven by temperature and density. As we increase the density at constant temperature, we find that the ionization fraction of the 1s state decreases while the other electronic states move towards the continuum. The computed shock Hugoniot curves show an increase in compression as the first and second shells are ionized.
 Authors:

^{[1]};
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;
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^{[2]}
 Univ. of California, Berkeley, CA (United States). Dept. of Earth and Planetary Science
 Univ. of California, Berkeley, CA (United States). Dept. of Earth and Planetary Science. Dept. of Astronomy
 Publication Date:
 Grant/Contract Number:
 SC0010517; CNS0821794
 Type:
 Accepted Manuscript
 Journal Name:
 Journal of Chemical Physics
 Additional Journal Information:
 Journal Volume: 143; Journal Issue: 16; Journal ID: ISSN 00219606
 Publisher:
 American Institute of Physics (AIP)
 Research Org:
 Univ. of California, Berkeley, CA (United States)
 Sponsoring Org:
 USDOE Office of Science (SC), Fusion Energy Sciences (FES) (SC24); National Science Foundation (NSF)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; shock compression; density functional theory; Monte Carlo methods; chemical elements; equations of state; Hugoniot curve; degenerate stars; classical statistical mechanics; molecular dynamics; density of states
 OSTI Identifier:
 1469578
 Alternate Identifier(s):
 OSTI ID: 1224336
Driver, K. P., Soubiran, F., Zhang, Shuai, and Militzer, B.. Firstprinciples equation of state and electronic properties of warm dense oxygen. United States: N. p.,
Web. doi:10.1063/1.4934348.
Driver, K. P., Soubiran, F., Zhang, Shuai, & Militzer, B.. Firstprinciples equation of state and electronic properties of warm dense oxygen. United States. doi:10.1063/1.4934348.
Driver, K. P., Soubiran, F., Zhang, Shuai, and Militzer, B.. 2015.
"Firstprinciples equation of state and electronic properties of warm dense oxygen". United States.
doi:10.1063/1.4934348. https://www.osti.gov/servlets/purl/1469578.
@article{osti_1469578,
title = {Firstprinciples equation of state and electronic properties of warm dense oxygen},
author = {Driver, K. P. and Soubiran, F. and Zhang, Shuai and Militzer, B.},
abstractNote = {In this paper, we perform allelectron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFTMD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide densitytemperature range of 1–100 g cm3 and 104–109 K. By combining results from PIMC and DFTMD, we are able to compute pressures and internal energies from firstprinciples at all temperatures and provide a coherent equation of state. We compare our firstprinciples calculations with analytic equations of state, which tend to agree for temperatures above 8 × 106 K. Paircorrelation functions and the electronic density of states reveal an evolving plasma structure and ionization process that is driven by temperature and density. As we increase the density at constant temperature, we find that the ionization fraction of the 1s state decreases while the other electronic states move towards the continuum. The computed shock Hugoniot curves show an increase in compression as the first and second shells are ionized.},
doi = {10.1063/1.4934348},
journal = {Journal of Chemical Physics},
number = 16,
volume = 143,
place = {United States},
year = {2015},
month = {10}
}
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