Collective dynamics in crystalline polymorphs of ZnCl₂: potential modelling and inelastic neutron scattering study

Abstract

We report a phonon density of states measurement of α-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.

A fully tetrahedral and highly corner-sharing network model of ZnCl2 glass and its comparison to SiO2 glass

“…Initially, the simulation was run at a temperature of 6000K to ensure a random distribution of ions. The temperature was then reduced to 3000K, and then to 1000K, where the system was still comfortably above its melting temperature of 593K [17]. To form a glass model, the liquid system was quenched from 1000K to 300K at a rate of 10 13 K/s.…”

Reply to Comment on ‘Collective dynamics in crystalline polymorphs of ZnCl2: potential modelling and inelastic neutron scattering study’

“…In their Comment, Kalampounias et al have suggested that the sample of α-ZnCl 2 prepared by us [1] may contain H 2 O.…”

“…Further, the neutron-weighted phonon density of states, as measured [1] for our sample for the range of energy transfer up to 60 meV, does not show any of the known peaks (for example, at around 6 and 25 meV) of the vibrations of water molecules [3].…”