skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Transport properties of lithium hydride from quantum molecular dynamics and orbital-free molecular dynamics

Abstract

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.

Authors:
; ;  [1];  [2]
  1. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
  2. CEA, DAM, DIF, F-91297 Arpajon (France)
Publication Date:
OSTI Identifier:
21294219
Resource Type:
Journal Article
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 80; Journal Issue: 2; Other Information: DOI: 10.1103/PhysRevB.80.024305; (c) 2009 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1098-0121
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; APPROXIMATIONS; DENSITY; DENSITY FUNCTIONAL METHOD; DIFFUSION; ELECTRONS; LITHIUM HYDRIDES; MIXING; MIXTURES; MOLECULAR DYNAMICS METHOD; SIMULATION; SOLIDS; VISCOSITY

Citation Formats

Horner, D A, Kress, J D, Collins, L A, and Lambert, F. Transport properties of lithium hydride from quantum molecular dynamics and orbital-free molecular dynamics. United States: N. p., 2009. Web. doi:10.1103/PHYSREVB.80.024305.
Horner, D A, Kress, J D, Collins, L A, & Lambert, F. Transport properties of lithium hydride from quantum molecular dynamics and orbital-free molecular dynamics. United States. https://doi.org/10.1103/PHYSREVB.80.024305
Horner, D A, Kress, J D, Collins, L A, and Lambert, F. Wed . "Transport properties of lithium hydride from quantum molecular dynamics and orbital-free molecular dynamics". United States. https://doi.org/10.1103/PHYSREVB.80.024305.
@article{osti_21294219,
title = {Transport properties of lithium hydride from quantum molecular dynamics and orbital-free molecular dynamics},
author = {Horner, D A and Kress, J D and Collins, L A and Lambert, F},
abstractNote = {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.},
doi = {10.1103/PHYSREVB.80.024305},
url = {https://www.osti.gov/biblio/21294219}, journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 2,
volume = 80,
place = {United States},
year = {2009},
month = {7}
}