Abstract
Atomistic simulation techniques are used to investigate the energetics of defect and dopants, of oxygen migration and of proton incorporation in AZrO 3 (A=Ca, Sr). In agreement with recent EXAFS studies, small lanthanide dopants are predicted to substitute on the Zr-site (with oxygen vacancy compensation necessary for proton incorporation), while larger lanthanide dopants substitute on the A-site. Proton incorporation in AZrO 3 is found to be exothermic, with increasing acceptor dopant levels causing an energetic stabilisation of the protonic defect. Our results suggest that trends in proton conductivity can be rationalised in terms of effective oxygen vacancy creation arising from dopant site selectivity, relative values of water incorporation energies, and possible proton–dopant association.
Sign-in/Register to access full text options 
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.
