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Adhesion of Copper and Alumina from First Principles
Author(s) -
Wang XiaoGang,
Smith John R.,
Scheffler Matthias
Publication year - 2003
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1151-2916.2003.tb03359.x
Subject(s) - copper , monolayer , hydrogen , metastability , aluminium , materials science , oxygen , adhesion , crystallography , chemistry , analytical chemistry (journal) , metallurgy , composite material , nanotechnology , chromatography , organic chemistry
Structures and energetics of various, plausible realizations of the Al 2 O 3 (0001)/Cu(111) interface have been studied by density‐functional theory. The oxygen‐terminated interface is found to be relatively strong with a work of separation ( W sep ) of 7.03 J/m 2 . For hydrogen‐rich (e.g., moist) conditions, we have determined that the interface accommodates about 1/3 of a monolayer of hydrogen. This lowers W sep to 4.72 J/m 2 , which is, however, greater than the corresponding value for bulk copper, which implies that fracture in such a system occurs in the copper region, consistent with fracture toughness experiments. We also have studied the initial stages of copper and aluminum growth on the hydrogen‐stabilized oxygen‐terminated Al 2 O 3 (0001) surface. Although a monolayer of aluminum already completely dissociates the interfacial O‐H group, a monolayer of copper leaves it intact. If, for a thick copper film, such a full hydrogen layer were maintained, the resulting metastable interface would be very weak, with W sep = 0.63 J/m 2 .