First-principles study of the α-Al 2 O 3 (0001)/Cu(111) interface
- Zhao, G. L.
- Smith, J. R.
- Raynolds, J. E.
- Srolovitz, David J.
DOIAbstract
Adhesive energetics and interfacial electronic structures have been computed from first principles for the Cu/Al 2 O 3 interface. Recent transmission electron microscopy results of Cu grown by molecular beam epitaxy on Al 2 O 3 (0001) were helpful in modelling the interfacial atomic structure. We found that Al 2 O 3 (0001) relaxation effects can lower the work of adhesion W ad by over a factor of 3. Our computed W ad value is in reasonably good agreement with experiment, being somewhat larger, as expected from our assumption of a coherent interface. One might begin to understand this metal/ceramic adhesion as a competition between Cu and Al for oxide formation, which is easily won by Al. However this simple picture is complicated by several...
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