The Intrinsic Structural Resistance of a Grain Boundary to Transverse Ionic Conduction

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Abstract

Ion transport across grain boundaries in diverse polycrystalline ionic conductors is often found to be hindered. Such behaviour is commonly attributed to the presence of a highly resistive second phase or to the presence of space-charge zones, in which mobile charge carriers are strongly depleted. One other possible cause – the severe perturbation of the crystal structure within the grain-boundary core – is widely ignored. Employing molecular dynamics (MD) simulations of the model Σ5(310)[001] grain boundary in fluorite-structured CeO2, we demonstrate an approach to extract the intrinsic structural resistance of a grain boundary (to ionic transport across it), and we determine this excess resistance as a function of temperature. Compared with space-charge resistances predicted for a dilute solution of charge carriers the structural resistance of this interface is orders of magnitude smaller at temperatures below T≈1000 K but at T>1200 K it is no longer negligible.

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Genreith-Schriever, A. R., Parras, J. P., Heelweg, H. J., & De Souza, R. A. (2020). The Intrinsic Structural Resistance of a Grain Boundary to Transverse Ionic Conduction. ChemElectroChem, 7(23), 4718–4723. https://doi.org/10.1002/celc.202000773

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