Journal
PHYSICAL REVIEW LETTERS
Volume 85, Issue 15, Pages 3225-3228Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.85.3225
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We have determined the relative stability of stoichiometric, oxygen-rich, and aluminum-rich Al/Al2O3 and Ag/Al2O3 interfaces from first principles. Stable structures vary significantly with oxygen chemical potentials. Computed works of adhesion agree reasonably well with sessile drop experimental values, including correlation with measured oxygen chemisorption effects on Ag. The ordering of predicted bond energies of the interfaces, ceramics, and metals seems consistent with monotonic and fatigue fracture experiments.
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