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- Publisher Website: 10.1007/BF00194707
- Scopus: eid_2-s2.0-0029727095
- WOS: WOS:A1996VC50500004
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Article: First-principles study of the α-Al2 O3 (0001)/Cu(111) interface
| Title | First-principles study of the α-Al<inf>2</inf>O<inf>3</inf>(0001)/Cu(111) interface |
|---|---|
| Authors | |
| Keywords | Adhesion Metal/ceramic bonding Quantum mechanical computations |
| Issue Date | 1996 |
| Citation | Interface Science, 1996, v. 3, n. 4, p. 289-302 How to Cite? |
| 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 Wad by over a factor of 3. Our computed Wad 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. |
| Persistent Identifier | http://hdl.handle.net/10722/303141 |
| ISSN | |
| ISI Accession Number ID |
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Zhao, G. L. | - |
| dc.contributor.author | Smith, J. R. | - |
| dc.contributor.author | Raynolds, J. | - |
| dc.contributor.author | Srolovitz, D. J. | - |
| dc.date.accessioned | 2021-09-15T08:24:42Z | - |
| dc.date.available | 2021-09-15T08:24:42Z | - |
| dc.date.issued | 1996 | - |
| dc.identifier.citation | Interface Science, 1996, v. 3, n. 4, p. 289-302 | - |
| dc.identifier.issn | 0927-7056 | - |
| dc.identifier.uri | http://hdl.handle.net/10722/303141 | - |
| dc.description.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 Wad by over a factor of 3. Our computed Wad 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. | - |
| dc.language | eng | - |
| dc.relation.ispartof | Interface Science | - |
| dc.subject | Adhesion | - |
| dc.subject | Metal/ceramic bonding | - |
| dc.subject | Quantum mechanical computations | - |
| dc.title | First-principles study of the α-Al<inf>2</inf>O<inf>3</inf>(0001)/Cu(111) interface | - |
| dc.type | Article | - |
| dc.description.nature | link_to_subscribed_fulltext | - |
| dc.identifier.doi | 10.1007/BF00194707 | - |
| dc.identifier.scopus | eid_2-s2.0-0029727095 | - |
| dc.identifier.volume | 3 | - |
| dc.identifier.issue | 4 | - |
| dc.identifier.spage | 289 | - |
| dc.identifier.epage | 302 | - |
| dc.identifier.isi | WOS:A1996VC50500004 | - |