Defect interactions and ionic transport in scandia stabilized zirconia

R. Devanathan, S. Thevuthasan, J. D. Gale

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

Classical molecular dynamics simulation has been used to study ionic transport in scandia-stabilized zirconia, as well as scandia and yttria-co-doped zirconia, as a function of temperature and composition. The oxygen diffusion coefficient shows a peak at a composition of 6 mol% Sc2O3. At 1125 K and higher temperatures, oxygen vacancies prefer to be second nearest neighbours to yttrium ions and first neighbours to scandium ions, because the defect interactions in scandia-stabilized zirconia are governed mainly by electrostatic effects. Oxygen migration between cation tetrahedra is impeded less effectively by Sc-Sc edges than by Y-Y edges. The formation of neutral dopant-anion vacancy clusters is favoured, in agreement with recent nuclear magnetic resonance observations.

Original languageEnglish
Pages (from-to)5506-5511
Number of pages6
JournalPhysical Chemistry Chemical Physics
Volume11
Issue number26
DOIs
Publication statusPublished - 2009
Externally publishedYes

Fingerprint

Scandium
scandium
zirconium oxides
Defects
defects
Oxygen
oxygen
interactions
Ions
Yttrium
Temperature
Oxygen vacancies
Molecular Dynamics Simulation
Static Electricity
Chemical analysis
yttrium
tetrahedrons
Vacancies
Anions
Molecular dynamics

ASJC Scopus subject areas

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

Cite this

Defect interactions and ionic transport in scandia stabilized zirconia. / Devanathan, R.; Thevuthasan, S.; Gale, J. D.

In: Physical Chemistry Chemical Physics, Vol. 11, No. 26, 2009, p. 5506-5511.

Research output: Contribution to journalArticle

Devanathan, R. ; Thevuthasan, S. ; Gale, J. D. / Defect interactions and ionic transport in scandia stabilized zirconia. In: Physical Chemistry Chemical Physics. 2009 ; Vol. 11, No. 26. pp. 5506-5511.
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