Abstract
Atomistic simulation calculations based on energy minimization techniques have been used to study the energetics associated with M 2O 3 solution in ZrO 2. Results predict that the binding energy of an oxygen vacancy to one or two substitutional cations is a strong function of dopant cation radius. Oxygen vacancies occupy sites that are first neighbour with respect to small dopants whereas oxygen vacancies are located in second neighbour sites with respect to large dopants. The crossover occurs at approximately Sc 3+, which also exhibits the smallest binding energy. This behaviour is a consequence of long-range relaxation of the oxygen sublattice. The model is validated by comparing predicted lattice parameters of M 2O 3:ZrO 2 solid solutions with experimental data.
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.
