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Thermal conductivity of ionic systems from equilibrium molecular dynamics

Research output: Contribution to journalArticle

  • Mathieu Salanne
  • Dario Marrocchelli
  • Celine Merlet
  • Norikazu Ohtori
  • Paul A. Madden

Related Edinburgh Organisations

Original languageEnglish
Article number102101
Pages (from-to)-
Number of pages5
JournalJournal of Physics: Condensed Matter
Issue number10
Publication statusPublished - 16 Mar 2011


Thermal conductivities of ionic compounds (NaCl, MgO, Mg2SiO4) 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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