Abstract
The diffusion and segregation of oxygen vacancies near a grain boundary in m-HfO2 is investigated by first principles calculations. We find that both neutral and positive vacancies segregate to the grain boundary. Positive vacancies, which are mobile in the bulk with activation energies for diffusion ∼0.7 eV, have enhanced mobility parallel to the boundary plane but once at the boundary face high barriers to climb out.
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.
