Interatomic potential parameters for potassium tetrachlorozincate and their application to modelling its phase transformations

Citation
Es. Ferrari et al., Interatomic potential parameters for potassium tetrachlorozincate and their application to modelling its phase transformations, ACT CRYST A, 57, 2001, pp. 264-271
Citations number
19
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
ACTA CRYSTALLOGRAPHICA SECTION A
ISSN journal
0108-7673 → ACNP
Volume
57
Year of publication
2001
Part
3
Pages
264 - 271
Database
ISI
SICI code
0108-7673(200105)57:<264:IPPFPT>2.0.ZU;2-B
Abstract
An empirical fitting procedure is applied to derive interatomic potential p arameters for a model phase transition system, namely potassium tetrachloro zincate (K2ZnCl4). The derived potential is found to reliably model the kno wn crystallographic structure for the ferroelectric and paraelectric phases of this compound. Potential transferability is demonstrated by applying th e parameters derived to the optimization of the known molecular structure f or a similar inorganic system (rubidium tetrachlorozincate).