Atomically Abrupt Liquid-Oxide Interface Stabilized by Self-Regulated Interfacial Defects: The Case of Al/Al2O3 Interfaces

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The atomic and electronic structures of the liquid Al/(0001) alpha-Al2O3 interfaces are investigated by first-principles molecular dynamics simulations. Surprisingly, the formed liquid-solid interface is always atomically abrupt and is characterized by a transitional Al layer that contains a fixed concentration of Al vacancies (similar to 10 at:%). We find that the self-regulation of the defect density in the metal layer is due to the fact that the formation energy of the Al vacancies is readjusted in a way that opposes changes in the defect density. The negative-feedback effect stabilizes the defected transitional layer and maintains the atomic abruptness at the interface. The proposed mechanism is generally applicable to other liquid-metal/metal-oxide systems, and thus of significant importance in understanding the interface structures at high temperature.
Publisher
AMER PHYSICAL SOC
Issue Date
2012-05
Language
English
Article Type
Article
Keywords

AUGMENTED-WAVE METHOD; SAPPHIRE; ALUMINUM; ENERGY

Citation

PHYSICAL REVIEW LETTERS, v.108, no.22

ISSN
0031-9007
DOI
10.1103/PhysRevLett.108.226105
URI
http://hdl.handle.net/10203/103560
Appears in Collection
NT-Journal Papers(저널논문)
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