A Transferable Interatomic Potential for Alkali Chlorates and Bromates

Gillian B. Telfer, Julian D. Gale, Kevin J. Roberts, Robert A. Jackson, Peter J. Wilde, Paul Meenan

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

Interatomic potential parameters obtained via empirical fitting techniques provide good agreement between predicted and experimentally derived structural parameters for a range of alkali chlorate and bromate salts, as well as a double chlorate/bromate salt. Examination of the transfer of these parameters to modelling the structural properties of the divalent salt strontium chlorate provided a reasonable, albeit poorer, reproduction of the experimental data. Calculated elastic constants for all materials are provided.

Original languageEnglish
Pages (from-to)415-420
Number of pages6
JournalActa Crystallographica Section A: Foundations of Crystallography
Volume53
Issue number4
Publication statusPublished - 1997

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