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Modelling the morphology of minerals by computer

Published online by Cambridge University Press:  05 July 2018

A. L. Rohl  and
D. H. Gay
A. L. Rohl
Affiliation:
The Royal Institution of Great Britain, 21 Albemarle Street, London, W1X 4BS, UK
D. H. Gay
Affiliation:
The Royal Institution of Great Britain, 21 Albemarle Street, London, W1X 4BS, UK
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Abstract

A new computer code (MARVIN) has been developed for the simulation of surfaces and interfaces. The models and methodologies employed within the program are briefly discussed. One application of the code, calculating crystal morphologies, is explored using zircon, quartz and α-Al2O3 as examples. The new code enables the use of covalent type force fields and the effect of surface relaxation on the growth morphology to be calculated for the first time. It is found that relaxation does affect the attachment energy but not by a large enough amount to significantly change the growth morphology for the three examples discussed here. Finally, the calculated surface relaxation for the basal plane of α-Al2O3 is found to be in complete agreement with Hartree-Fock ab initio calculations, verifying that the potentials, which are derived from bulk properties, transfer well to this surface.

Keywords

morphologyMARVINmodellingzirconquartzα-Al2O3corundum
Type
Research Article
Information
Mineralogical Magazine , Volume 59 , Issue 397 , December 1995 , pp. 607 - 615
Copyright
Copyright © The Mineralogical Society of Great Britain and Ireland 1995

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Footnotes

*

Present address: The Inorganic Chemistry Laboratory, South Parks Road, Oxford, OX1 3QR, UK

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