Effect of inversion on thermoelastic and thermal transport properties of MgAl2O4 spinel by atomistic simulation

MgAl 2 O 4 is commonly found in the normal spinel structure with the Mg 2+ ions located in tetrahedral sites and the Al 3+ ions occupying octahedral sites. We use atomic-level simulation to characterize the effect of inversion on the elastic and thermal properties. Cation ordering and volumetric cha...

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Bibliographic Details
Published in:Journal of materials science 2011-01, Vol.46 (1), p.55-62
Main Authors: Shukla, P., Chernatynskiy, A., Nino, J. C., Sinnott, S. B., Phillpot, S. R.
Format: Article
Language:English
Subjects:
Aluminum
Cations
Characterization and Evaluation of Materials
Chemistry and Materials Science
Classical Mechanics
Crystallography and Scattering Methods
Elastic constants
Elastic properties
Inversions
Materials Science
Polymer Sciences
Simulation
Solid Mechanics
Spinel
Thermal conductivity
Thermal expansion
Thermal properties
Thermodynamic properties
Transport properties
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Summary:MgAl 2 O 4 is commonly found in the normal spinel structure with the Mg 2+ ions located in tetrahedral sites and the Al 3+ ions occupying octahedral sites. We use atomic-level simulation to characterize the effect of inversion on the elastic and thermal properties. Cation ordering and volumetric changes tend to affect the structure and properties in opposite ways, thereby compensating each other up for up to 50% inversion. For higher inversions, volumetric effects dominate. In the case of the thermal conductivity, the effects of changes in the elastic properties and thermal expansion essentially cancel over the entire range of inversion.
ISSN:0022-2461
1573-4803
DOI:10.1007/s10853-010-4795-7