Abstract
Inter ionic pair potentials including the effect of ion polarization have been re-examined after the brief survey of their study. The cause of major defect of the polarizable ion model, the polarization catastrophe , has been examined. New expression of screened ion potentials including ion polarization has been proposed to avoid the catastrophe. The application to molten CuI has been demonstrated as an example
Highlights
To understand qualitatively and quantitatively the properties of molten salts such as the static and dynamical behaviour, theoretical and molecular dynamics simulation studies are indispensable
The constant efforts have been made for about 80 years to study the inter ionic potentials for these ionic crystals of various ionisation
The numerical results will be discussed in comparison with those of experiment and molecular dynamics (MD) simulation
Summary
To understand qualitatively and quantitatively the properties of molten salts such as the static and dynamical behaviour, theoretical and molecular dynamics simulation studies are indispensable. It is known that the Cauchy relation between elastic constants, C12=C44, is valid in ionic crystals This potential is effective in the study of structure or other physical properties in molten phase. The effect to a certain ion from surrounding ions can be summarized as, (a) the deformation of ion shell, (b) the charge transfer between ions We will discuss these aspects in following sections. Studies have been developed on the viewpoint of the charge distribution change in a certain ion caused by approaching of surrounding ions, rather than the ion deformation. We will discuss the former in detail
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