期刊
SURFACE SCIENCE
卷 603, 期 14, 页码 2218-2225出版社
ELSEVIER
DOI: 10.1016/j.susc.2009.04.031
关键词
Electronic band structure; Interfaces; Defects; Adhesion
资金
- Russian Foundation for Basic Research [N 09-03-00523a]
- ISPMS SB RAS [3.6.2.3]
- DFG [746/81-1, 746/87-1]
The atomic and electronic structures of Me/ZrO2(001) 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/ZrO2(001) interfaces is calculated. High adhesion at both Me/(ZrO2)(o) and Me/(ZrO2)(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. (c) 2009 Elsevier B.V. All rights reserved.
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