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• W2034985671 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." @default.
• W2034985671 created "2016-06-24" @default.
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• W2034985671 date "2009-07-16" @default.
• W2034985671 modified "2023-09-25" @default.
• W2034985671 title "Transport properties of lithium hydride from quantum molecular dynamics and orbital-free molecular dynamics" @default.
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• W2034985671 doi "https://doi.org/10.1103/physrevb.80.024305" @default.
• W2034985671 hasPublicationYear "2009" @default.
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