First-principles equation of state and electronic properties of warm dense oxygen

Driver, K. P.; Soubiran, F.; Zhang, Shuai; Militzer, B.

doi:10.1063/1.4934348

Title: First-principles equation of state and electronic properties of warm dense oxygen

Journal Article · Tue Oct 27 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4934348· OSTI ID:1469578

Driver, K. P. ^[1];

^[1]; Zhang, Shuai ^[1]; Militzer, B. ^[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

In this paper, we perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of 1–100 g cm^-3 and 10⁴–10⁹ K. By combining results from PIMC and DFT-MD, we are able to compute pressures and internal energies from first-principles at all temperatures and provide a coherent equation of state. We compare our first-principles calculations with analytic equations of state, which tend to agree for temperatures above 8 × 10⁶ K. Pair-correlation 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.

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Research Organization:: University of California, Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Fusion Energy Sciences (FES); National Science Foundation (NSF)

Grant/Contract Number:: SC0010517; CNS-0821794

OSTI ID:: 1469578

Alternate ID(s):: OSTI ID: 1224336

Journal Information:: Journal of Chemical Physics, Vol. 143, Issue 16; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

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Cited by: 36 works

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Title: First-principles equation of state and electronic properties of warm dense oxygen

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