Abstract
We present results of a detailed atomistic computer simulation study of extended defect formation in ReO 3-structured nonstoichiometric oxides. Our results show, in accordance with experiment, that {102} shear planes are the most energetically favored isolated shear planes in such oxides. However, we show that lattice relaxations play an essential role in stabilizing these defects over {001} and higher-index planes. The latter are, however, sufficiently close in energy to permit the difference in the energies of the isolated defects to be outweighed by the defect interaction term considered in Part II of this study. We also establish that the energies of point defect modes of reduction for these oxides are sufficiently close to allow dissociation of shear planes into vacancies at very low deviations from stoichiometry.
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.
