Polarization effects in ionic solids and melts

Abstract

Ionic solids and melts are compounds in which the interactions are dominated by electrostatic effects. However, the polarization of the ions also plays an important role in many respects as has been clarified in recent years thanks to the development of realistic polarizable interaction potentials. After detailing these models, we illustrate the importance of polarization effects on a series of examples concerning the structural properties, such as the stabilization of particular crystal structures or the formation of highly-coordinated multivalent ions in the melts, as well as the dynamic properties such as the diffusion of ionic species. The effects on the structure of molten salts interfaces (with vacuum and electrified metal) is also described. Although most of the results described here concern inorganic compounds (molten fluorides and chlorides, ionic oxides...), the particular case of the room-temperature ionic liquids, a special class of molten salts in which at least one species is organic, will also be briefly discussed to indicate how the ideas gained from the study of "simple" molten salts are being transferred to these more complex systems.

16 pages, 9 figures

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• Structure and dynamics in yttrium-based molten rare earth alkali fluorides
• Insights from Molecular Dynamics Simulations on Structural Organization and Diffusive Dynamics of an Ionic Liquid at Solid and Vacuum Interfaces
• Short to Intermediate-range Structure , Transport , and Thermophysical Properties of LiF-NaF-ZrF4 Molten Salts
• The Fast Multipole Method and Point Dipole Moment Polarizable Force Fields
• Mapping the Free Energy of Lithium Solvation in the Protic Ionic Liquid Ethylammonuim Nitrate: A Metadynamics Study
• Effect of dispersion interactions on the properties of LiF in condensed phases
• Influence of polarizability on metal oxide properties studied by molecular dynamics simulations
• Thermal Conductivity of Simple Liquids:Origin of Temperature and Packing Fraction Dependences
• Consistency between the Green-Kubo formula and Lorentz model for predicting the infrared dielectric function of polar materials