Abstract
The oxygen self-diffusion in partially reduced CeO 2 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 Ce 3+ ions. Our calculated self-diffusion coefficients vary between 10 −8 and 10 −6 cm 2/s in the temperature range studied. The activation energy and D 0 values are also reported. The oxygen diffusion mechanism has also been analyzed: only a 〈100〉 vacancy mechanism is observed.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
