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Updated: Jun 4, 2026

Characterization of Thermal Transport in One-dimensional Solid Materials
Published on: January 26, 2014
Thermal conductivity of ionic systems from equilibrium molecular dynamics
Mathieu Salanne1, Dario Marrocchelli, Céline Merlet
1UPMC Univ-Paris06 and CNRS, UMR 7195, PECSA, F-75005, Paris, France. mathieu.salanne@upmc.fr
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.
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