Author： Tanaka S.
Publisher： Taylor & Francis Ltd
ISSN： 1478-6443
Source： Philosophical Magazine, Vol.86, Iss.32, 2006-11, pp. : 5123-5135
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Abstract
Adhesive and mechanical properties of the O-terminated (O-rich) α -Al 2 O 3 (0001)/Cu(111) interface have been examined by the first-principles pseudopotential method. Strong Cu-O covalent and ionic interactions exist, such as Cu3d-O2p hybridization and substantial electron transfer from Cu to O, which result in larger adhesive energy, greater tensile strength and larger interfacial Young's moduli than the Al-terminated (stoichiometric) interface with electrostatic-image and Cu-Al hybridization interactions. Substantial effects of interfacial Cu-O coordination are also present. Changes in the interface electronic structure for cleavage have been examined. Cu-O interlayer potential curves have been analyzed using the universal binding energy relation and compared with Cu-Al and Cu-Cu curves, which is valuable for the development of effective interatomic potentials in large-scale simulations.
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