A TRANSFERABLE INTERATOMIC POTENTIAL FOR ALKALI CHLORATES AND BROMATES

Authors
TELFER GB GALE JD ROBERTS KJ JACKSON RA WILDE PJ MEENAN P
Citation
Gb. Telfer et al., A TRANSFERABLE INTERATOMIC POTENTIAL FOR ALKALI CHLORATES AND BROMATES, Acta crystallographica. Section A, Foundations of crystallography, 53, 1997, pp. 415-420
Citations number
20
Categorie Soggetti
Crystallography
Journal title
Acta crystallographica. Section A, Foundations of crystallography → ACNP
ISSN journal
01087673
Volume
53
Year of publication
1997
Part
4
Pages
415 - 420
Database
ISI
SICI code
0108-7673(1997)53:<415:ATIPFA>2.0.ZU;2-4
Abstract
Interatomic potential parameters obtained via empirical fitting techni ques provide good agreement between predicted and experimentally deriv ed structural parameters for a range of alkali chlorate and bromate sa lts, as well as a double chlorate/bromate salt. Examination of the tra nsfer of these parameters to modelling the structural properties of th e divalent salt strontium chlorate provided a reasonable, albeit poore r, reproduction of the experimental data. Calculated elastic constants for all materials are provided.