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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 fre...

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Publication status:
Published

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Institution:
University of Oxford
Department:
Oxford, MPLS, Materials
Role:
Author
Journal:
Journal of physics. Condensed matter : an Institute of Physics journal
Volume:
23
Issue:
10
Pages:
102101
Publication date:
2011-03-05
DOI:
EISSN:
1361-648X
ISSN:
0953-8984
URN:
uuid:d8f9226c-b829-43b3-949f-6925b566dc7f
Source identifiers:
369741
Local pid:
pubs:369741

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