Optical properties of highly compressed polystyrene: An ab initio study
Abstract
Using all-electron density functional theory, we have performed an ab initio study on x ray absorption spectra of highly compressed polystyrene (CH). Here, we found that the K-edge shifts in strongly coupled, degenerate polystyrene cannot be explained by existing continuum-lowering models adopted in traditional plasma physics. To gain insights into the K edge shift in warm, dense CH, we have developed a model designated as “single-mixture-in-a-box” (SMIAB), which incorporates both the lowering of continuum and the rising of Fermi surface resulting from high compression. This simple SMIAB model correctly predicts the K-edge shift of carbon in highly compressed CH in good agreement with results from quantum-molecular-dynamics (QMD) calculations. Traditional opacity models failed to give the proper K-edge shifts as the CH density increased. Based on QMD calculations, we have established a first-principles opacity table (FPOT) for CH in a wide range of densities and temperatures [p = 0.1 to 100 g/cm3 and T = 2000 to 1,000,000 K]. The FPOT gives much higher Rosseland mean opacity compared to the cold-opacity–patched astrophysics opacity table for warm, dense CH and favorably compares to the newly improved Los Alamos ATOMIC model for moderately compressed CH (pCH ≤10 g/cm3) but remains a factor ofmore »
- Authors:
-
[2];
[2];
[2]
- Univ. of Rochester, NY (United States)
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Publication Date:
- Research Org.:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States); Univ. of Rochester, NY (United States). Lab. for Laser Energetics
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1523232
- Alternate Identifier(s):
- OSTI ID: 1399472; OSTI ID: 1399627
- Report Number(s):
- LA-UR-17-26368; 2017-98; 1354
Journal ID: ISSN 2469-9950; PRBMDO
- Grant/Contract Number:
- 89233218CNA000001; NA0001944; AC52-06NA25396
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 96; Journal Issue: 14; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; cs.DB; H.2.8
Citation Formats
Hu, S.X., Collins, Lee A., Colgan, James Patrick, Goncharov, V.N., and Kilcrease, David Parker. Optical properties of highly compressed polystyrene: An ab initio study. United States: N. p., 2017.
Web. doi:10.1103/PhysRevB.96.144203.
Hu, S.X., Collins, Lee A., Colgan, James Patrick, Goncharov, V.N., & Kilcrease, David Parker. Optical properties of highly compressed polystyrene: An ab initio study. United States. https://doi.org/10.1103/PhysRevB.96.144203
Hu, S.X., Collins, Lee A., Colgan, James Patrick, Goncharov, V.N., and Kilcrease, David Parker. Mon .
"Optical properties of highly compressed polystyrene: An ab initio study". United States. https://doi.org/10.1103/PhysRevB.96.144203. https://www.osti.gov/servlets/purl/1523232.
@article{osti_1523232,
title = {Optical properties of highly compressed polystyrene: An ab initio study},
author = {Hu, S.X. and Collins, Lee A. and Colgan, James Patrick and Goncharov, V.N. and Kilcrease, David Parker},
abstractNote = {Using all-electron density functional theory, we have performed an ab initio study on x ray absorption spectra of highly compressed polystyrene (CH). Here, we found that the K-edge shifts in strongly coupled, degenerate polystyrene cannot be explained by existing continuum-lowering models adopted in traditional plasma physics. To gain insights into the K edge shift in warm, dense CH, we have developed a model designated as “single-mixture-in-a-box” (SMIAB), which incorporates both the lowering of continuum and the rising of Fermi surface resulting from high compression. This simple SMIAB model correctly predicts the K-edge shift of carbon in highly compressed CH in good agreement with results from quantum-molecular-dynamics (QMD) calculations. Traditional opacity models failed to give the proper K-edge shifts as the CH density increased. Based on QMD calculations, we have established a first-principles opacity table (FPOT) for CH in a wide range of densities and temperatures [p = 0.1 to 100 g/cm3 and T = 2000 to 1,000,000 K]. The FPOT gives much higher Rosseland mean opacity compared to the cold-opacity–patched astrophysics opacity table for warm, dense CH and favorably compares to the newly improved Los Alamos ATOMIC model for moderately compressed CH (pCH ≤10 g/cm3) but remains a factor of 2 to 3 higher at extremely high densities (pCH ≥ 50 g/cm3). We anticipate the established FPOT of CH will find important applications to reliable designs of high-energy-density experiments. Moreover, the understanding of K-edge shifting revealed in this study could provide guides for improving the traditional opacity models to properly handle the strongly coupled and degenerate conditions.},
doi = {10.1103/PhysRevB.96.144203},
journal = {Physical Review B},
number = 14,
volume = 96,
place = {United States},
year = {Mon Oct 16 00:00:00 EDT 2017},
month = {Mon Oct 16 00:00:00 EDT 2017}
}
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