Abstract
The atomic and electronic structures of Me/ZrO 2(0 0 1) interfaces, where Me is Ni, Fe or a Ni–Fe alloy, are investigated by the plane wave pseudopotential method within density-functional theory. The work of separation of metal films from oxide substrate for the O- and Zr-terminated Me/ZrO 2(0 0 1) interfaces is calculated. High adhesion at both Me/(ZrO 2) O and Me/(ZrO 2) Zr interfaces is found. The effect of oxygen vacancies on the adhesion at the metal–ceramic interfaces is also investigated. It is shown that Ni(Fe)–O interaction at the O-terminated interface weakens in the presence of interfacial oxygen vacancies. At interfaces with Ni–Fe alloys the adhesion depends strongly on the composition of the interfacial layers and their magnetic properties.
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.
