Effect of Inversion on Thermoelastic and Thermal Transport Properties of MgAl₂O₄ Spinel by Atomistic Simulation

Abstract

MgAl2O4 is commonly found in the normal spinel structure with the Mg2+ ions located in tetrahedral sites and the Al3+ 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.

Department(s)

Physics

Keywords and Phrases

Atomic levels; Atomistic simulations; Cation ordering; Elastic properties; Normal-spinel structure; Octahedral sites; Structure and properties; Tetrahedral sites; Thermal properties; Thermal transport properties; Thermoelastics; Volumetric changes; Thermal conductivity; Thermal expansion

International Standard Serial Number (ISSN)

0022-2461

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2011 Springer Netherlands, All rights reserved.

Publication Date

01 Jan 2011

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