Abstract
Molecular dynamics simulations of perovskite-structured LaCoO 3 doped with alkaline earth and transition metal elements have been performed to provide a theoretical assessment of the relationship between oxide ion conductivity and composition in this system. Conductivities for compositions La 1− x Sr x Co 1− y Fe y O 3− δ (0.8 < x < 0.9, 0 < y < 1.0) at 1500 °C are reported. Several compositions are simulated at other temperatures in order to estimate the activation energies for ionic conductivity. Conductivity is found to increase with increasing strontium content, but exhibits a minimum for iron contents of 50% irrespective of the strontium content. Although substitution of Co 2+ ions for Co 3+ ions increases the volume fraction of oxide ion vacancies, the ionic conductivity decreases as a result of strong interactions between the lower valency dopants and vacancies.
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.
