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

doi:10.1107/S0108767300017955

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

School of Engineering & Physical Sciences

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	264-271
Number of pages	8
Journal	Acta Crystallographica Section A: Foundations of Crystallography
Volume	57
Issue number	3
DOIs	https://doi.org/10.1107/S0108767300017955
Publication status	Published - May 2001

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title = "Interatomic potential parameters for potassium tetrachlorozincate and their application to modelling its phase transformations",

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). {\textcopyright} 2001 International Union of Crystallography Printed in Great Britain.",

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AU - Catlow, C. R A

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AB - 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.

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

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