title: Thermal conductivity of ionic systems from equilibrium molecular dynamics.
abstract: Thermal conductivities of ionic compounds (NaCl, MgO, Mg(2)SiO(4)) are calculated from equilibrium molecular dynamics simulations using the Green-Kubo method. Transferable interaction potentials including many-body polarization effects are employed. Various physical conditions (solid and liquid states, high temperatures, high pressures) relevant to the study of the heat transport in the Earth's mantle are investigated, for which experimental measures are very challenging. By introducing a frequency-dependent thermal conductivity, we show that important coupled thermoelectric effects occur in the energy conduction mechanism in the case of liquid systems.
authors.affiliation: UPMC Univ-Paris06 and CNRS, UMR 7195, PECSA, F-75005, Paris, France. mathieu.salanne@upmc.fr
authors.forename: Mathieu
authors.initials: M
authors.lastname: Salanne
authors.forename: Dario
authors.initials: D
authors.lastname: Marrocchelli
authors.forename: Céline
authors.initials: C
authors.lastname: Merlet
authors.forename: Norikazu
authors.initials: N
authors.lastname: Ohtori
authors.forename: Paul A
authors.initials: PA
authors.lastname: Madden
mesh_terms: D007477:Ions / Q000737:chemistry; D008277:Magnesium Oxide / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D011312:Pressure; D017655:Silicon Compounds / Q000737:chemistry*; D012965:Sodium Chloride / Q000737:chemistry*; D013696:Temperature; D013814:Thermal Conductivity
chemical_list: D007477:Ions; D017655:Silicon Compounds; C503823:forsterite; D008277:Magnesium Oxide; D012965:Sodium Chloride