Insights into dynamic processes of cations in pyrochlores and other complex oxides

Physical Chemistry Chemical Physics : PCCP
Blas P Uberuaga, Romain Perriot

Abstract

Complex oxides are critical components of many key technologies, from solid oxide fuel cells and superionics to inert matrix fuels and nuclear waste forms. In many cases, understanding mass transport is important for predicting performance and, thus, extensive effort has been devoted to understanding mass transport in these materials. However, most work has focused on the behavior of oxygen while cation transport has received relatively little attention, even though cation diffusion is responsible for many phenomena, including sintering, radiation damage evolution, and deformation processes. Here, we use accelerated molecular dynamics simulations to examine the kinetics of cation defects in one class of complex oxides, A2B2O7 pyrochlore. We find that, in some pyrochlore chemistries, B cation defects are kinetically unstable, transforming to A cation defects and antisites at rates faster than they can diffuse. When this occurs, transport of B cations occurs through defect processes on the A sublattice. Further, these A cation defects, either interstitials or vacancies, can interact with antisite disorder, reordering the material locally, though this process is much more efficient for interstitials than vacancies. Whether this be...Continue Reading

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Citations

Mar 17, 2016·Annual Review of Chemical and Biomolecular Engineering·Richard J ZamoraArthur F Voter
Jul 7, 2016·Physical Chemistry Chemical Physics : PCCP·Richard J ZamoraBlas P Uberuaga
Aug 3, 2016·Physical Chemistry Chemical Physics : PCCP·Romain PerriotBlas P Uberuaga
Oct 12, 2021·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Ajay Annamareddy, Jacob Eapen

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