Journal of the Korean Ceramic Society (한국세라믹학회지)

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Effects on the Proton Conduction Limiting Barriers and Trajectories in BaZr0.875Y0.125O3 Due to the Presence of Other Protons

  • Gomez, Maria A. (Department of Chemistry, Mount Holyoke College) ;
  • Fry, Dana L. (Department of Chemistry, Mount Holyoke College) ;
  • Sweet, Marie E. (Department of Chemistry, Mount Holyoke College)
  • Received : 2016.04.18
  • Accepted : 2016.07.26
  • Published : 2016.09.30
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Abstract

Kinetic Monte Carlo (KMC) and graph searches show that proton conduction limiting barriers and trajectories in $BaZr_{0.875}Y_{0.125}O_3$ are affected by the presence of other protons. At 1000 K, KMC limiting conduction barriers increase from 0.39 eV to 0.45 eV as the proton number is increased. The proton-proton radial distribution begins to rise at $2{\AA}$ and peaks at $4{\AA}$, which is half the distance expected, based on the proton concentration. Density functional theory (DFT) calculations find proton/proton distances of 2.60 and $2.16{\AA}$ in the lowest energy two-proton configurations. A simple average of the limiting barriers for 7-10 step periodic long range paths found via graph theory at 1100 K shows an increase in activation barrier from 0.32 eV to 0.37 eV when a proton is added. Both KMC and graph theory show that protons can affect each other's pathways and raise the overall conduction barriers.

Keywords

References

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