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

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

School of Engineering & Physical Sciences

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

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 language	English
Pages (from-to)	415-420
Number of pages	6
Journal	Acta Crystallographica Section A: Foundations of Crystallography
Volume	53
Issue number	4
Publication status	Published - 1997

Cite this

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title = "A Transferable Interatomic Potential for Alkali Chlorates and Bromates",

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.",

author = "Telfer, {Gillian B.} and Gale, {Julian D.} and Roberts, {Kevin J.} and Jackson, {Robert A.} and Wilde, {Peter J.} and Paul Meenan",

year = "1997",

language = "English",

volume = "53",

pages = "415--420",

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

issn = "1600-5724",

publisher = "International Union of Crystallography",

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T1 - A Transferable Interatomic Potential for Alkali Chlorates and Bromates

AU - Telfer, Gillian B.

AU - Gale, Julian D.

AU - Roberts, Kevin J.

AU - Jackson, Robert A.

AU - Wilde, Peter J.

AU - Meenan, Paul

PY - 1997

Y1 - 1997

N2 - 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.

AB - 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.

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M3 - Article

SN - 1600-5724

VL - 53

SP - 415

EP - 420

JO - Acta Crystallographica Section A: Foundations of Crystallography

JF - Acta Crystallographica Section A: Foundations of Crystallography

IS - 4

ER -

A Transferable Interatomic Potential for Alkali Chlorates and Bromates

Abstract

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