Thermal conductivity of ionic systems from equilibrium molecular dynamics

Mathieu Salanne (1) , Dario Marrocchelli (2, 3) , Céline Merlet (4, 5) , Norikazu Ohtori (6) , Paul A. Madden (5)

1 PHENIX - PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX
2 Department of Nuclear Science and Engineering
3 Edin. - University of Edinburgh
4 PECSA - Physicochimie des Electrolytes, Colloïdes et Sciences Analytiques
5 University of Oxford
6 Niigata University

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.

Domaines: Chimie; Chimie théorique et/ou physique

Mathieu Salanne, Dario Marrocchelli, Céline Merlet, Norikazu Ohtori, Paul A. Madden. Thermal conductivity of ionic systems from equilibrium molecular dynamics. Journal of Physics: Condensed Matter, 2011, 23 (10), pp.102101. ⟨hal-01985997⟩