Molecular dynamics study of oxygen self-diffusion in reduced CeO2

Molecular dynamics study of oxygen self-diffusion in reduced CeO2

The oxygen self-diffusion in partially reduced CeO2 has been investigated by large-scale Molecular Dynamics simulations, in the temperature range between 800 and 2200K. Simulation boxes with ~4100 and ~33,000 ions were investigated for randomly distributed oxygen vacancies and Ce3+ ions. Our calcula...

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Veröffentlicht in:Solid state ionics 2007-10, Vol.178 (25-26), p.1421-1427
Hauptverfasser: GOTTE, A, SPANGBERG, D, HERMANSSON, K, BAUDIN, M
Format: Artikel
Sprache:eng
Schlagworte:
catalysts
Cerium dioxide
Chemistry
crystals
Diffusion
doped ceria
Kemi
Molecular dynamics
NATURAL SCIENCES
NATURVETENSKAP
simulation
yttria-stabilized zirconia
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Zusammenfassung:The oxygen self-diffusion in partially reduced CeO2 has been investigated by large-scale Molecular Dynamics simulations, in the temperature range between 800 and 2200K. Simulation boxes with ~4100 and ~33,000 ions were investigated for randomly distributed oxygen vacancies and Ce3+ ions. Our calculated self-diffusion coefficients vary between 10-8 and 10-6cm2/s in the temperature range studied. The activation energy and D0 values are also reported. The oxygen diffusion mechanism has also been analyzed: only a 100 vacancy mechanism is observed.
ISSN:0167-2738
1872-7689
DOI:10.1016/j.ssi.2007.08.003