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Atomistic modeling of La3+ doping segregation effect on nanocrystalline yttria-stabilized zirconia

Abstract

The effect of La3+ doping on the structure and ionic conductivity change in nanocrystalline yttria-stabilized zirconia (YSZ) was studied using a combination of Monte Carlo and molecular dynamics simulations. The simulation revealed the segregation of La3+ at eight tilt grain boundary (GB) structures and predicted an average grain boundary (GB) energy decrease of 0.25 J/m2, which is close to experimental values reported in the literature. Cation stabilization was found to be the main reason for the GB energy decrease, and energy fluctuations near the grain boundary are smoothed out with La3+ segregation. Both dynamic and energetic analysis on Σ13 (510)/[001] GB structure revealed La3+ doping hinders O2- diffusion in the GB region, where the diffusion coefficient monotonically decreases with increasing La3+ doping concentration. The effect was attributed to the increase in the site-dependent migration barriers for O2- hopping caused by segregated La3+, which also leads to anisotropic diffusion at the GB.

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Publication details

The article was received on 29 Mar 2018, accepted on 17 Apr 2018 and first published on 17 Apr 2018


Article type: Paper
DOI: 10.1039/C8CP02010H
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Atomistic modeling of La3+ doping segregation effect on nanocrystalline yttria-stabilized zirconia

    S. Zhang, H. Sha, R. H. Castro and R. Faller, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP02010H

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