ISSN:
1600-5724
Source:
Crystallography Journals Online : IUCR Backfile Archive 1948-2001
Topics:
Chemistry and Pharmacology
,
Geosciences
,
Physics
Notes:
An empirical fitting procedure is applied to derive interatomic potential parameters for a model phase transition system, namely potassium tetrachlorozincate (K2ZnCl4). 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).
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1107/S0108767300017955