Journal
PHYSICAL REVIEW B
Volume 80, Issue 2, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.024305
Keywords
density functional theory; diffusion; lithium compounds; mixing; molecular dynamics method; viscosity
Funding
- U.S. Department of Energy [DE-AC52-06NA25396]
- Centre de Calcul Recherche et Technologie in Bruyres-le-Chtel
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We have performed a systematic study of lithium hydride in the warm-dense-matter regime for a density range from one to four times ambient solid and for temperatures from 2 to 6 eV using both finite-temperature density-functional theory quantum molecular dynamics (QMD) and orbital-free molecular dynamics (OFMD) with a focus on dynamical properties such as diffusion and viscosity. The validity of various mixing rules, especially those utilizing pressure, were checked for composite properties determined from QMD/OFMD simulations of the pure species against calculations on the fully interacting mixture. These rules produce pressures within about 10% of the full-mixture values but mutual-diffusion coefficients as different as 50%. We found very good agreement overall between the QMD, employing a three-electron pseudopotential, and the OFMD in the local-density approximation, especially at the higher temperatures and densities.
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