A polarizable ion model for the structure of molten AgI

TL;DR

This paper introduces a polarizable ion model for molten AgI that improves the accuracy of structure factor predictions in molecular dynamics simulations, aligning better with experimental neutron diffraction data.

Contribution

The paper develops a polarizable ion model incorporating many-body interactions, enhancing the understanding of molten AgI's structure beyond rigid ion potentials.

Findings

Polarizable ion model yields better agreement with neutron diffraction data.

Voids in cation distribution relate to the prepeak in the structure factor.

Model captures complex interactions in molten AgI more accurately.

Abstract

The results are reported of the molecular dynamics simulations of the coherent static structure factor of molten AgI at 923 K using a polarizable ion model. This model is based on a rigid ion potential, to which the many body interactions due to the anions induced polarization are added. The calculated structure factor is in better agreement with recent neutron diffraction data than that obtained by using simple rigid ion pair potentials. The Voronoi-Delaunay method has been applied to study the relationship between voids in the spatial distribution of cations and the prepeak of the structure factor.