Molecular dynamics simulations of the nano-scale room-temperature oxidation of aluminum single crystals

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.