Collective dynamics in crystalline polymorphs of ZnCl$_{2}$: potential modelling and inelastic neutron scattering study

TL;DR

This study combines inelastic neutron scattering experiments with lattice dynamical calculations to analyze phonon behaviors and thermodynamic properties across four crystalline phases of ZnCl₂, enhancing understanding of its vibrational dynamics.

Contribution

It introduces a transferable interatomic potential model that accurately describes phonon and thermodynamic properties of ZnCl₂ in multiple phases.

Findings

Model calculations agree with experimental data on structures and specific heat.

The approach provides a good description of vibrational and thermodynamic properties.

Results support the validity of the interatomic potential across phases.

Abstract

We report a phonon density of states measurement of $\alpha$-ZnCl$_{2}$ using the coherent inelastic neutron scattering technique and a lattice dynamical calculation in four crystalline phases of ZnCl$_{2}$ using a transferable interatomic potential. The model calculations agree reasonably well with the available experimental data on the structures, specific heat, Raman frequencies and their pressure variation in various crystalline phases. The calculated results have been able to provide a fair description of the vibrational as well as the thermodynamic properties of ZnCl$_{2}$ in all its four phases.