Journal
APPLIED PHYSICS LETTERS
Volume 92, Issue 14, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2907339
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Adhesion at the interface between metals and oxides is strongly affected by the presence of impurities and dopants. We report a strategy for characterizing the influence of such species on adhesion through systematic first principles calculations. This is demonstrated for a technologically important interface that between a gamma-Ni(Al) alloy and alpha-Al(2)O(3). The effects on adhesion of stoichiometry, Al activity, impurities, and dopants are thoroughly examined, both in the bulk and at the interface. A surprising discovery is that doping with Hf provides several concurrent benefits, including an increase in the work of separation of the clean stoichiometric interface by a factor of 3. (C) 2008 American Institute of Physics.
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