Effect of inversion on thermoelastic and thermal transport properties of Mg[Al.sub.2][O.sub.4] spinel by atomistic simulation

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

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Bibliographic Details
Published in:Journal of materials science 2011-01, Vol.46 (1), p.55
Main Authors: Shukla, P, Chernatynskiy, A, Nino, J.C, Sinnott, S.B, Phillpot, S.R
Format: Article
Language:English
Subjects:
Analysis
Electric properties
Nuclear radiation
Spinel group
Thermal properties
Online Access:Get full text
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Summary:Mg[Al.sub.2][O.sub.4] is commonly found in the normal spinel structure with the [Mg.sup.2+] ions located in tetrahedral sites and the [Al.sup.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