Interatomic potential parameters for potassium tetrachlorozincate and their application to modelling its phase transformations.
An empirical fitting procedure is applied to derive interatomic potential parameters for a model phase transition system, namely potassium tetrachlorozincate (K(2)ZnCl(4)). The derived potential is found to reliably model the known crystallographic structure for the ferroelectric and paraelectric phases of this compound. Potential transferability is demonstrated by applying the parameters derived to the optimization of the known molecular structure for a similar inorganic system (rubidium tetrachlorozincate).
Ferrari
E S
ES
Centre for Molecular and Interface Engineering, Department of Mechanical and Chemical Engineering, Heriot-Watt University, Riccarton, Edinburgh EH14 4AS, Scotland.
Roberts
K J
KJ
Thomson
G B
GB
Gale
J D
JD
Catlow
C R
CR