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). © 2001 International Union of Crystallography Printed in Great Britain.
|Number of pages||8|
|Journal||Acta Crystallographica Section A: Foundations of Crystallography|
|Publication status||Published - May 2001|