quantum mechanical computations
Springer Online Journal Archives 1860-2000
Chemistry and Pharmacology
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
Abstract Adhesive energetics and interfacial electronic structures have been computed from first principles for the Cu/Al2O3 interface. Recent transmission electron microscopy results of Cu grown by molecular beam epitaxy on Al2O3(0001) were helpful in modelling the interfacial atomic structure. We found that Al2O3(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 indications of a significant metallic/covalent component to the Cu/Al2O3 adhesive bond.
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