Abstract
Different local ionic configurations can be encountered in the long-time dynamics of yttria-stabilized zirconia (YSZ). In our previous work, we introduced a new theoretical framework to capture the effect of these configurations on oxygen ion movement in a coarse-grained sense, with which we can capture the effect of the local environments in YSZ on kinetic parameters. Here ionic diffusion in bulk YSZ is probed using microsecond long classical molecular dynamics (MD) calculations using another interatomic potential. The overall results obtained from a classical MD simulation are qualitatively similar to the ones obtained in our previous study employed. We show that the probability of finding O2−-vacancy (O2−-vac) pairs in a local environment affects the oxide ion movement. The average rates and Arrhenius parameters are found to be sensitive to Y3+ content in the local environment.
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Acknowledgements
AC acknowledges support from Science and Engineering Research Board, Department of Science and Technology, Grant No. SB/S3/CE/022/2014, and Indian National Science Academy, Grant No. SP/YSP/120/2015/307.
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Jaipal, M., Chatterjee, A. (2020). Spatial Distribution of Oxygen-Vacancy Pairs and Oxygen Movement in Yttria-Stabilized Zirconia. In: Singh, S., Ramadesigan, V. (eds) Advances in Energy Research, Vol. 1. Springer Proceedings in Energy. Springer, Singapore. https://doi.org/10.1007/978-981-15-2666-4_21
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