Calculations of the thermal conductivities of ionic materials by simulation with polarizable interaction potentials.
Expressions for the energy current of a system of charged, polarizable ions in periodic boundary conditions are developed in order to allow the thermal conductivity in such a system to be calculated by computer simulation using the Green-Kubo method. Dipole polarizable potentials for LiCl, NaCl, and...
| Autores principales: | , , |
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| Formato: | Journal article |
| Lenguaje: | English |
| Publicado: |
2009
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