Impact of segregation energetics on oxygen conductivity at ionic grain boundaries

Aidhy, Dilpuneet S.; Zhang, Yanwen; Weber, William J.

doi:10.1039/c3ta14128d

Title: Impact of segregation energetics on oxygen conductivity at ionic grain boundaries

Journal Article · Sat Nov 15 00:00:00 EST 2014 · Journal of Materials Chemistry. A

DOI:https://doi.org/10.1039/c3ta14128d· OSTI ID:1115378

Aidhy, Dilpuneet S. ^[1]; Zhang, Yanwen ^[2]; Weber, William J. ^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division; Univ. of Tennessee, Knoxville, TN (United States). Materials Science and Engineering

In pursuit of whether nanocrystallinity could lead to higher anion conductivity, research has revealed contradicting results exposing the limited understanding of point defect energetics at grain boundaries (GBs)/interfaces. Furthermore, by disentangling and addressing key GB energetics issues, i.e., segregation, migration and binding energies of oxygen vacancies in the presence and absence of dopants at the GBs, and the segregation energetics of dopants, we elucidate, using atomic simulations of doped ceria, that dopant segregation is the key factor leading to degradation of oxygen conductivity in nanocrystalline materials. Finally, a framework for designing enhanced conducting nanocrystalline materials is proposed where the focus of doping strategies shifts from bulk to segregation at GBs.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: AC05-00OR22725

OSTI ID:: 1115378

Journal Information:: Journal of Materials Chemistry. A, Vol. 2, Issue 6; ISSN 2050-7488

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

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Title: Impact of segregation energetics on oxygen conductivity at ionic grain boundaries

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