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Publication Details
AFRICAN RESEARCH NEXUS
SHINING A SPOTLIGHT ON AFRICAN RESEARCH
materials science
Molecular dynamics simulations of the nano-scale room-temperature oxidation of aluminum single crystals
Surface Science, Volume 579, No. 1, Year 2005
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Description
The oxidation of aluminum single crystals is studied using molecular dynamics (MD) simulations with dynamic charge transfer between atoms. The simulations are performed on three aluminum low-index surfaces ((1 0 0), (1 1 0) and (1 1 1)) at room temperature. The results show that the oxide film growth kinetics is independent of the crystallographic orientation under the present conditions. Beyond a transition regime (100 ps) the growth kinetics follow a direct logarithmic law and present a limiting thickness of ∼3 nm. The obtained amorphous structure of the oxide film has initially Al excess (compared to the composition of Al2O3) and evolves, during the oxidation process, to an Al percentage of 45%. We observe also the presence of an important mobile porosity in the oxide. Analysis of atomistic processes allowed us to conclude that the growth proceeds by oxygen atom migration and, to a lesser extent, by aluminum atoms migration. In both cases a layer-by-layer growth mode is observed. The results are in good agreement with both experiments and earlier MD simulations. © 2005 Elsevier B.V. All rights reserved.
Authors & Co-Authors
Hasnaoui, Abdellatif
France, Dijon
Laboratoire Interdisciplinaire Carnot de Bourgogne
Statistics
Citations: 69
Authors: 1
Affiliations: 1
Identifiers
Doi:
10.1016/j.susc.2005.01.043
ISSN:
00396028