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Transport properties of lithium hydride at extreme conditions from orbital-free molecular dynamics

L. Burakovsky, C. Ticknor, J. D. Kress, and L. A. Collins

F. Lambert

  • Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

  • CEA, DAM, DIF, F-91297 Arpajon, France

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Phys. Rev. E 87, 023104 – Published 13 February, 2013

DOI: https://doi.org/10.1103/PhysRevE.87.023104

Abstract

We have performed a systematic study of lithium hydride (LiH), using orbital-free molecular dynamics, with a focus on mass transport properties such as diffusion and viscosity by extending our previous studies at the lower end of the warm, dense matter regime to cover a span of densities from ambient to 10-fold compressed and temperatures from 10 eV to 10 keV. We determine analytic formulas for self- and mutual-diffusion coefficients, and viscosity, which are in excellent agreement with our molecular dynamics results, and interpolate smoothly between liquid and dense plasma regimes. In addition, we find the orbital-free calculations begin to agree with the Brinzinskii-Landau formula above about 250 eV at which point the medium becomes fully ionized. A binary-ion model based on a bare Coulomb interaction within a neutralizing background with the effective charges determined from a regularization prescription shows good agreement above about 100 eV with the orbital-free results. Finally, we demonstrate the validity of a pressure-based mixing rule in determining the transport properties from the pure-species quantities.

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Phys. Rev. E 87, 023104– Published 13 February, 2013
  • Received 13 September 2012
Article part of CHORUS

©2013 American Physical Society

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