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Title: Exchange-correlation thermal effects in shocked deuterium: Softening the principal Hugoniot and thermophysical properties

Journal Article · · Physical Review B
 [1];  [1];  [1];  [1]
  1. Univ. of Rochester, NY (United States)
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We investigate Exchange–correlation (XC) thermal effect for transport and optical properties of deuterium along the principal Hugoniot. The study is performed using ab initio molecular dynamics simulations within the Mermin–Kohn–Sham density functional theory. XC thermal effects are taken into account via the temperature-dependent Karasiev–Dufty–Trickey (KDT16) generalized gradient approximation functional [Phys. Rev. Lett. 120, 076401 (2018)]. We reveal that XC thermal effects account for the softening of the Hugoniot at pressures P > 250 GPa and improve agreement with recent experimental measurements. Moreover, XC thermal effects lead to the reflectivity increase by about 2% for shock speeds above 20 km/s. Calculated reflectivity for shock speeds up to 50 km/s is in excellent agreement with recent experimental measurements on the OMEGA Laser System. The dc conductivity is increased by about 4% due to XC thermal effects. The system evolution along the Hugoniot crosses the so-called warm-dense-matter regime, and XC thermal effects must be taken into account to accurately predict the thermophysical properties across warm dense conditions.

Research Organization:
Univ. of Rochester, NY (United States). Lab. for Laser Energetics
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF)
Grant/Contract Number:
NA0003856; PHY-1802964
OSTI ID:
1530394
Alternate ID(s):
OSTI ID: 1546264
Report Number(s):
2018-337, 1503; PRBMDO; 2018-337, 1503, 2462
Journal Information:
Physical Review B, Vol. 99, Issue 21; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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Figures / Tables (10)

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TABLE I(p. 3)table TABLE I
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