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Adhesion and electronic structure of Mo/HfC and Mo/ZrC interfaces with and without Re impurity are investigated using first-principles density functional calculations. For Re free interface, results show that Mo atoms bind preferentially on top of C atoms, forming covalent bonds. The presence of Re alloying at the interface improves the adhesion, but does not affect the nature of interfacial Mo-C bonds.
Published in:
Journal of Applied Physics
(Volume:110
,
Issue:
4
)
Date of Publication: Aug 2011
- Page(s):
- 044901 - 044901-6
- ISSN :
- 0021-8979
- Digital Object Identifier :
- 10.1063/1.3624580
- Product Type:
- Journals & Magazines
- Date of Current Version :
- 18 August 2011
- Issue Date :
- Aug 2011
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