title: Dynamical and transport properties of liquid gallium at high pressures.
abstract: Quantum molecular dynamics (QMD) simulations are used to calculate the equation of state, structure, and transport properties of liquid gallium along the principal shock Hugoniot. The calculated Hugoniot is in very good agreement with experimental data up to a pressure of 150 GPa as well as with our earlier classical molecular dynamics calculations using a modified embedded atom method (MEAM) potential. The self-diffusion and viscosity calculated using QMD agree with experimental measurements better than the MEAM results, which we attribute to capturing the complexity of the electronic structure at elevated temperatures. Calculations of the DC conductivity were performed around the Hugoniot. Above a density of 7.5 g/cm(3), the temperature increases rapidly along the Hugoniot, and the optical conductivity decreases, indicating simple liquid metal behavior.
authors.affiliation: Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
authors.forename: D
authors.initials: D
authors.lastname: Sheppard
authors.affiliation: CEA, DAM, DIF, 91287 Arapajon Cedex, France.|LUTH UMR 8102, Observatoire de Paris, CNRS Université Paris Diderot, 5 place Janssen, 92195 Meudon Cedex, France.
authors.forename: S
authors.initials: S
authors.lastname: Mazevet
authors.affiliation: Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
authors.forename: F J
authors.initials: FJ
authors.lastname: Cherne
authors.affiliation: Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
authors.forename: R C
authors.initials: RC
authors.lastname: Albers
authors.affiliation: Siemens Energy Inc., Charlotte, North Carolina, USA.
authors.forename: K
authors.initials: K
authors.lastname: Kadau
authors.affiliation: Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
authors.forename: T C
authors.initials: TC
authors.lastname: Germann
authors.affiliation: Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
authors.forename: J D
authors.initials: JD
authors.lastname: Kress
authors.affiliation: Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
authors.forename: L A
authors.initials: LA
authors.lastname: Collins