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

Access to Document

10.1107/S0108767300017955

Cite this

@article{5a7d0ecc38904ef78da675008caffc1c,

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.",

author = "Ferrari, {E. S.} and Roberts, {K. J.} and Thomson, {G. B.} and Gale, {J. D.} and Catlow, {C. R A}",

year = "2001",

month = may,

doi = "10.1107/S0108767300017955",

language = "English",

volume = "57",

pages = "264--271",

journal = "Acta Crystallographica Section A: Foundations of Crystallography",

issn = "1600-5724",

publisher = "International Union of Crystallography",

number = "3",

}

TY - JOUR

T1 - Interatomic potential parameters for potassium tetrachlorozincate and their application to modelling its phase transformations

AU - Ferrari, E. S.

AU - Roberts, K. J.

AU - Thomson, G. B.

AU - Gale, J. D.

AU - Catlow, C. R A

PY - 2001/5

Y1 - 2001/5

N2 - 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.

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.

UR - http://www.scopus.com/inward/record.url?scp=0035031468&partnerID=8YFLogxK

U2 - 10.1107/S0108767300017955

DO - 10.1107/S0108767300017955

M3 - Article

SN - 1600-5724

VL - 57

SP - 264

EP - 271

JO - Acta Crystallographica Section A: Foundations of Crystallography

JF - Acta Crystallographica Section A: Foundations of Crystallography

IS - 3

ER -

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

Abstract

Access to Document

Other files and links

Fingerprint

Cite this