Thermal conductivity of ionic systems from equilibrium molecular dynamics
- 18 February 2011
- journal article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 23 (10), 102101
- https://doi.org/10.1088/0953-8984/23/10/102101
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.Keywords
This publication has 30 references indexed in Scilit:
- A direct method to calculate thermal conductivity and its application in solid HMXJournal of Physics: Condensed Matter, 2010
- Thermal Conductivity of MgO Periclase from Equilibrium First Principles Molecular DynamicsPhysical Review Letters, 2009
- Temperature-dependent thermal diffusivity of the Earth’s crust and implications for magmatismNature, 2009
- Calculations of the thermal conductivities of ionic materials by simulation with polarizable interaction potentialsThe Journal of Chemical Physics, 2009
- Modeling Earth materials from crustal to lower mantle conditions: A transferable set of interaction potentials for the CMAS systemPhysics of the Earth and Planetary Interiors, 2007
- Pressure dependence of thermal transport propertiesProceedings of the National Academy of Sciences of the United States of America, 2007
- Molten salts and nuclear energy productionJournal of Nuclear Materials, 2007
- The advanced high-temperature reactor: High-temperature fuel, liquid salt coolant, liquid-metal-reactor plantProgress in Nuclear Energy, 2005
- Mantle Values of Thermal Conductivity and the Geotherm from Phonon LifetimesScience, 1999
- Experimental determination of the thermal diffusivity of molten alkali halides by the forced Rayleigh scattering method. I. Molten LiCl, NaCl, KCl, RbCl, and CsClInternational Journal of Thermophysics, 1992