Atomically Abrupt Liquid-Oxide Interface Stabilized by Self-Regulated Interfacial Defects: The Case of Al/Al2O3 Interfaces
The atomic and electronic structures of the liquid Al/(0001) {alpha}-Al{sub 2}O{sub 3} 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 ({approx}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.
- Research Organization:
- National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- DOE Contract Number:
- AC36-08GO28308
- OSTI ID:
- 1045062
- Report Number(s):
- NREL/JA-5900-53769; PRLTAO; TRN: US201214%%894
- Journal Information:
- Physical Review Letters, Vol. 108, Issue 22; Related Information: Article No. 226105; ISSN 0031-9007
- Country of Publication:
- United States
- Language:
- English
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