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DOE OSTI · 1755960

Inversion, chemical complexity, and interstitial transport in spinels

Uberuaga, Blas P.·Pilania, Ghanshyam
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Abstract

Abstract Spinels with the generic chemical formula AB 2 O 4 have potential applications in nuclear energy and batteries. In both cases, their functionality is related to mass transport through the crystal. Here, using long‐time atomistic simulations, we examine the impact of the cation structure on interstitial transport in two spinel chemistries, inverse MgGa 2 O 4 and double MgAlGaO 4 . We emphasize two aspects of the transport properties: the unit mechanisms that are described by individual barriers, for which we introduce pole‐figure‐like plots, and the aggregate behavior of those unit mechanisms. Compared to previous work on normal spinels, we find that inversion significantly reduces the rate of interstitial transport in these structures and has an impact on the stability of defects as they move through the lattice. In particular, B cation interstitials are found to be kinetically stable only in the inverse MgGa 2 O 4 . These results provide new insight into relationship between structure, chemistry, and transport in spinels.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRYaccelerated molecular dynamicscation orderinterstitialsmigrationspinels

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Uberuaga, Blas P., Pilania, Ghanshyam. 2021-01-05. Inversion, chemical complexity, and interstitial transport in spinels. https://doi.org/10.1111/jace.17598

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