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Warren, M. C., Dove, M. T., Redfern, S. A. T. (2000) Disordering of MgAl2O4 spinel from first principles. Mineralogical Magazine, 64 (2) 311-317 doi:10.1180/002646100549210

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Reference TypeJournal (article/letter/editorial)
TitleDisordering of MgAl2O4 spinel from first principles
JournalMineralogical Magazine
AuthorsWarren, M. C.Author
Dove, M. T.Author
Redfern, S. A. T.Author
Year2000 (April)Volume64
Issue2
PublisherMineralogical Society
DOIdoi:10.1180/002646100549210Search in ResearchGate
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Mindat Ref. ID243153Long-form Identifiermindat:1:5:243153:0
GUID0
Full ReferenceWarren, M. C., Dove, M. T., Redfern, S. A. T. (2000) Disordering of MgAl2O4 spinel from first principles. Mineralogical Magazine, 64 (2) 311-317 doi:10.1180/002646100549210
Plain TextWarren, M. C., Dove, M. T., Redfern, S. A. T. (2000) Disordering of MgAl2O4 spinel from first principles. Mineralogical Magazine, 64 (2) 311-317 doi:10.1180/002646100549210
Abstract/NotesAbstractAt high temperature, MgAl2O4 spinel is stabilized by disorder of Mg and Al between octahedral and tetrahedral sites. This behaviour has been measured up to 1700 K in recent neutron experiments, but the extrapolation of subsequently fitted thermodynamic models is not reliable. First principles simulation of the electronic structure of such minerals can in principle accurately predict disorder, but would require unfeasibly large computing resources. We have instead parameterized on-site and short-ranged cluster potentials using a small number of electronic structure simulations at zero temperature. These potentials were then used in large-scale statistical simulations at finite temperatures to predict disordering thermodynamics beyond the range of experimental measurements. Within the temperature range of the experiment, good agreement is obtained for the degree of order. The entropy and free energy are calculated and compared to those from macroscopic models.

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Reece, J. J., Redfern, S. A. T., Welch, M. D., Henderson, C. M. B. (2000) Mn-Mg disordering in cummingtonite: a high-temperature neutron powder diffraction study. Mineralogical Magazine, 64 (2) 255-266 doi:10.1180/002646100549166
Redfern, S. A. T. (2000) Mineral transformations. Mineralogical Magazine, 64 (2) 155-156 doi:10.1180/002646100549157
Warren, M. C., Dove, M. T., Myers, E. R., Bosenick, A., Palin, E. J., Sainz-Diaz, C. I., Guiton, B. S., Redfern, S. A. T. (2001) Monte Carlo methods for the study of cation ordering in minerals. Mineralogical Magazine, 65 (2) 221-248 doi:10.1180/002646101550235
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Farnan, I., Dove, M. T. (2000) Structure and dynamics of silicate glasses and melts. Mineralogical Magazine, 64 (3) 373-376 doi:10.1180/002646100549355
Palin, E. J., Dove, M. T., Welch, M. D., Redfern, S. A. T. (2005) Computational investigation of Al/Si and Al/Mg ordering in aluminous tremolite amphiboles. Mineralogical Magazine, 69 (1) 1-20 doi:10.1180/0026461056910232
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Warren, Michele C, Dove, Martin T, Redfern, Simon A T (2000) Ab initiosimulations of cation ordering in oxides: application to spinel. Journal of Physics: Condensed Matter, 12 (4). doi:10.1088/0953-8984/12/4/101
Bray, H. J., Redfern, S. A. T. (2000) Influence of counterion species on the dehydroxylation of Ca2+-, Mg2+-, Na+- and K+-exchanged Wyoming montmorillonite. Mineralogical Magazine, 64 (2) 337-346 doi:10.1180/002646100549238
 
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