Optical properties of highly compressed polystyrene: An ab initio study

Hu, S.X.; Collins, Lee A.; Colgan, James Patrick; Goncharov, V.N.; Kilcrease, David Parker

doi:10.1103/PhysRevB.96.144203

Title: Optical properties of highly compressed polystyrene: An ab initio study

Journal Article · Mon Oct 16 00:00:00 EDT 2017 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.96.144203· OSTI ID:1523232

Hu, S.X. ^[1];

^[2];

^[2]; Goncharov, V.N. ^[1];

^[2]

Univ. of Rochester, NY (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

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.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States); Univ. of Rochester, NY (United States). Lab. for Laser Energetics

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: 89233218CNA000001; NA0001944; AC52-06NA25396

OSTI ID:: 1523232

Alternate ID(s):: OSTI ID: 1399472; OSTI ID: 1399627

Report Number(s):: LA-UR-17-26368; 2017-98; 1354; PRBMDO

Journal Information:: Physical Review B, Vol. 96, Issue 14; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 22 works

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