The strain effect on colossal oxygen ionic conductivity in nanoscale zirconia electrolytes: A first-principles-based study

Feng Li, Ruifeng Lu*, Haiping Wu, Erjun Kan, Chuanyun Xiao, Kaiming Deng, Donald E Ellis

*Corresponding author for this work

Research output: Contribution to journalArticle

15 Scopus citations

Abstract

Density functional theory calculations and first-principles molecular dynamics (MD) simulations have been performed to examine the strain effect on the colossal oxygen ionic conductivity in selected sandwich structures of zirconia electrolytes. For the KTaO 3 /YSZ/KTaO 3 sandwich structure with 9.7% lattice mismatch, transition state calculations indicate that the strain effect changes the oxygen migration pathways from straight line into zigzag form and reduces the energy barrier by 0.2 eV. On the basis of our computational results, a possible oxygen ion diffusion highway is suggested. By finite-temperature MD simulations, an activation barrier of 0.33 eV is obtained, corresponding to an oxygen ionic conductivity which is 6.4 × 10 7 times higher than that of the unstrained bulk zirconia at 500 K. A nearly linear relationship is identified between the energy barrier and the lattice mismatch in the sandwich structures.

Original languageEnglish (US)
Pages (from-to)2692-2697
Number of pages6
JournalPhysical Chemistry Chemical Physics
Volume15
Issue number8
DOIs
StatePublished - Feb 28 2013

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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