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

References in corpus (4)

• Nonlocal van der Waals density functional: The simpler the better
• New fitting scheme to obtain effective potential from Car-Parrinello molecular dynamics simulations: Application to silica
• High-pressure behaviour of GeO2: a simulation study
• Comparative classical and ab initio Molecular Dynamics study of molten and glassy germanium dioxide

Cited by in corpus (5)

• Simulations of room temperature ionic liquids: From polarizable to coarse-grained force fields
• 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
• Influence of polarizability on metal oxide properties studied by molecular dynamics simulations
• Thermal Conductivity of Simple Liquids:Origin of Temperature and Packing Fraction Dependences