title: Atomically abrupt liquid-oxide interface stabilized by self-regulated interfacial defects: the case of Al/Al2O3 interfaces.
abstract: The atomic and electronic structures of the liquid Al/(0001) α-Al(2)O(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 (~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.
authors.affiliation: National Renewable Energy Laboratory, Golden, Colorado 80401, USA. joongoo.kang@nrel.gov
authors.forename: Joongoo
authors.initials: J
authors.lastname: Kang
authors.forename: Junyi
authors.initials: J
authors.lastname: Zhu
authors.forename: Calvin
authors.initials: C
authors.lastname: Curtis
authors.forename: Daniel
authors.initials: D
authors.lastname: Blake
authors.forename: Greg
authors.initials: G
authors.lastname: Glatzmaier
authors.forename: Yong-Hyun
authors.initials: YH
authors.lastname: Kim
authors.forename: Su-Huai
authors.initials: SH
authors.lastname: Wei