Impact of uniaxial strain and doping on oxygen diffusion in CeO2

M.J.D. Rushton, Alexander Chroneos

    Research output: Contribution to journalArticle

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    Abstract

    Doped ceria is an important electrolyte for solid oxide fuel cell applications. Molecular dynamics simulations have been used to investigate the impact of uniaxial strain along the directions and rare-earth doping (Yb, Er, Ho, Dy, Gd, Sm, Nd, and La) on oxygen diffusion. We introduce a new potential model that is able to describe the thermal expansion and elastic properties of ceria to give excellent agreement with experimental data. We calculate the activation energy of oxygen migration in the temperature range 900-1900K for both unstrained and rare-earth doped ceria systems under tensile strain. Uniaxial strain has a considerable effect in lowering the activation energies of oxygen migration. A more pronounced increase in oxygen diffusivities is predicted at the lower end of the temperature range for all the dopants considered.
    Original languageEnglish
    Pages (from-to)6068
    JournalScientific Reports
    Volume4
    DOIs
    Publication statusPublished - 14 Aug 2014

    Fingerprint

    axial strain
    oxygen
    rare earth elements
    activation energy
    solid oxide fuel cells
    diffusivity
    thermal expansion
    elastic properties
    electrolytes
    molecular dynamics
    temperature
    simulation

    Bibliographical note

    This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article's Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder in order to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/

    Keywords

    • doped ceria
    • solid oxide fuel cells
    • uniaxial strain
    • structure of solids and liquids
    • fuel cells

    Cite this

    Impact of uniaxial strain and doping on oxygen diffusion in CeO2. / Rushton, M.J.D.; Chroneos, Alexander.

    In: Scientific Reports, Vol. 4, 14.08.2014, p. 6068.

    Research output: Contribution to journalArticle

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