Polarization effects on the dielectric properties of molten AgI

TL;DR

This study uses molecular dynamics simulations to investigate how polarization influences the dielectric properties of molten AgI at high temperature, comparing rigid and polarizable ion models.

Contribution

It introduces a polarizable ion model with induced dipoles and analyzes its impact on dielectric functions compared to a rigid ion model.

Findings

Dielectric functions are affected by ion polarization and spatial charge/dipole correlations.

Charge structure factor behavior at long wavelengths is characterized.

Polarizable model provides insights into ion interactions in molten AgI.

Abstract

The results are reported of molecular dynamics simulations of the static longitudinal dielectric and response functions for molten AgI at 923 K using two ionic models. The first one is a rigid ion model, while in the second the induced dipole moments of the anions are added to the effective pair potentials of the first. It is derived theoretically that the dielectric functions for the polarizable ion model are determined by spatial correlations of charge and dipole moment densities. The charge structure factor at long wavelengths is also studied.