Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/2237
Title: Nanoscale oxide growth on Al single crystals at low temperatures: Variable charge molecular dynamics simulations
Authors: Hasnaoui, A.
Politano, O.
Salazar, J. M.
Aral, Gürcan
Keywords: Theory and models of film growth
Oxidation
Computational modeling
Simulation
Issue Date: 2006
Publisher: American Physical Society
Source: Hasnaoui, A., Politano, O., Salazar, J. M., and Aral, G. (2006). Nanoscale oxide growth on Al single crystals at low temperatures: Variable charge molecular dynamics simulations. Physical Review B - Condensed Matter and Materials Physics, 73(3). doi:10.1103/PhysRevB.73.035427
Abstract: We investigate the oxidation of aluminum low-index surfaces [(100), (110), and (111)] at low temperatures (300-600 K) and three different gas pressure values. We use molecular dynamics (MD) simulations with dynamic charge transfer between atoms where the interaction between atoms is described by the Es+ potential composed of the embedded atom method (EAM) potential and an electrostatic contribution. In the considered temperature range and under different gas pressure conditions, the growth kinetics follow a direct logarithmic law where the oxide thickness is limited to a value of ∼3 nm. The fitted curves allow us to determine the temperature and the pressure dependencies of the parameters involved in the growth law. During the adsorption stage, we observe a rotation of the oxygen pair as a precursor process to its dissociation. In most cases, the rotation aligns the molecule vertically to the Al surface. The separation distance after dissociation ranges from 3 to 9. Atomistic observations revealed that the oxide presents a dominant tetrahedral (Al O4) environment in the inner layer and mixed tetrahedral and octahedral (Al O6) environments in the outer oxide region when the oxide thickness reaches values beyond ∼2 nm.
URI: http://doi.org/10.1103/PhysRevB.73.035427
http://hdl.handle.net/11147/2237
ISSN: 1098-0121
1098-0121
1550-235X
Appears in Collections:Physics / Fizik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
Sürdürülebilir Yeşil Kampüs Koleksiyonu / Sustainable Green Campus Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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