First-principles study of L -shell iron and chromium opacity at stellar interior temperatures
Abstract
Recently developed free-energy density functional theory (DFT)-based methodology for optical property calculations of warm dense matter has been applied for studying L-shell opacity of iron and chromium at T = 182 eV. We use Mermin–Kohn–Sham density functional theory with a ground-state and a fully temperature-dependent generalized gradient approximation exchange-correlation (XC) functionals. It is demonstrated that the role of XC at such a high-T is negligible due to the total free-energy of interacting system being dominated by the noninteracting free-energy term in agreement with estimations for the homogeneous electron gas. Furthermore, our DFT predictions are compared to the radiative emissivity and opacity of dense plasmas model, to the real-space Greens function method, and to experimental measurements. Good agreement is found between all three theoretical methods, and in the bound–continuum region for Cr when compared to the experiment, while the discrepancy between direct DFT calculations and the experiment for Fe remains essentially the same as for plasma-physics models.
- Authors:
-
[1];
[1];
[1];
[2]
- Univ. of Rochester, NY (United States)
- Virginia Commonwealth Univ., Richmond, VA (United States)
- Publication Date:
- Research Org.:
- Univ. of Rochester, NY (United States). Lab. for Laser Energetics
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF); Defense Threat Reduction Agency (DTRA)
- OSTI Identifier:
- 1957749
- Alternate Identifier(s):
- OSTI ID: 1905943
- Grant/Contract Number:
- NA0003856; AC02-05CH11231; 1802964; 2205521; HDTRA1-19-1-0019; HDTRA1-20-2-0001,
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. E
- Additional Journal Information:
- Journal Volume: 106; Journal Issue: 6; Journal ID: ISSN 2470-0045
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 70 PLASMA PHYSICS AND FUSION TECHNOLOGY; High-energy-density plasmas; Density functional theory
Citation Formats
Karasiev, Valentin V., Hu, S. X., Shaffer, Nathaniel R., and Miloshevsky, Gennady. First-principles study of L-shell iron and chromium opacity at stellar interior temperatures. United States: N. p., 2022.
Web. doi:10.1103/physreve.106.065202.
Karasiev, Valentin V., Hu, S. X., Shaffer, Nathaniel R., & Miloshevsky, Gennady. First-principles study of L-shell iron and chromium opacity at stellar interior temperatures. United States. https://doi.org/10.1103/physreve.106.065202
Karasiev, Valentin V., Hu, S. X., Shaffer, Nathaniel R., and Miloshevsky, Gennady. Mon .
"First-principles study of L-shell iron and chromium opacity at stellar interior temperatures". United States. https://doi.org/10.1103/physreve.106.065202. https://www.osti.gov/servlets/purl/1957749.
@article{osti_1957749,
title = {First-principles study of L-shell iron and chromium opacity at stellar interior temperatures},
author = {Karasiev, Valentin V. and Hu, S. X. and Shaffer, Nathaniel R. and Miloshevsky, Gennady},
abstractNote = {Recently developed free-energy density functional theory (DFT)-based methodology for optical property calculations of warm dense matter has been applied for studying L-shell opacity of iron and chromium at T = 182 eV. We use Mermin–Kohn–Sham density functional theory with a ground-state and a fully temperature-dependent generalized gradient approximation exchange-correlation (XC) functionals. It is demonstrated that the role of XC at such a high-T is negligible due to the total free-energy of interacting system being dominated by the noninteracting free-energy term in agreement with estimations for the homogeneous electron gas. Furthermore, our DFT predictions are compared to the radiative emissivity and opacity of dense plasmas model, to the real-space Greens function method, and to experimental measurements. Good agreement is found between all three theoretical methods, and in the bound–continuum region for Cr when compared to the experiment, while the discrepancy between direct DFT calculations and the experiment for Fe remains essentially the same as for plasma-physics models.},
doi = {10.1103/physreve.106.065202},
journal = {Physical Review. E},
number = 6,
volume = 106,
place = {United States},
year = {Mon Dec 19 00:00:00 EST 2022},
month = {Mon Dec 19 00:00:00 EST 2022}
}
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