Transport properties of lithium hydride from quantum molecular dynamics and orbital-free molecular dynamics
- Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
- CEA, DAM, DIF, F-91297 Arpajon (France)
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.
- OSTI ID:
- 21294219
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 80, Issue 2; Other Information: DOI: 10.1103/PhysRevB.80.024305; (c) 2009 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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