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

E. S. Ferrari, K. J. Roberts, G. B. Thomson, J. D. Gale, C. R A Catlow

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)264-271
Number of pages8
JournalActa Crystallographica Section A: Foundations of Crystallography
Volume57
Issue number3
DOIs
Publication statusPublished - May 2001

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