Molecular dynamics study of oxygen self-diffusion in reduced CeO2
2007 (English)In: Solid State Ionics, ISSN 0167-2738, Vol. 178, no 25-26, 1421-1427 p.Article in journal (Refereed) Published
The oxygen self-diffusion in partially reduced CeO2 has been investigated by large-scale Molecular Dynamics simulations, in the temperature range between 800 and 2200 K. 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 10−6 cm2/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.
Place, publisher, year, edition, pages
2007. Vol. 178, no 25-26, 1421-1427 p.
Diffusion, Molecular dynamics, Cerium dioxide
IdentifiersURN: urn:nbn:se:uu:diva-12092DOI: 10.1016/j.ssi.2007.08.003ISI: 000251539600001OAI: oai:DiVA.org:uu-12092DiVA: diva2:39861