Numerical Simulations on the Growth of Thin Oxide Films on Aluminum Substrates
We investigated the oxidation of nanocrystalline aluminum surfaces by using variable charge molecular dynamics at 600 K under three oxygen pressures: 1, 10 and 20 atm. The interaction potential was described by the electrostatic plus (Es+) model that allows dynamical charge transfer among atoms. We mainly focused on the effect of the oxygen pressure on the oxidation kinetic, the chemical composition and the microstructure of the oxide films formed. The results show that oxidation kinetics as well as chemical composition and microstructure depend on the applied oxygen pressure. The oxide film thickness tends to a limiting value equal to ~3 nm. Finally, we obtained a partially crystalline oxide films for all oxygen pressures and we observed that the degree of crystallinity increases with time.
Andreas Öchsner, Graeme E. Murch, Ali Shokuhfar and João M.P.Q. Delgado
A. Perron et al., "Numerical Simulations on the Growth of Thin Oxide Films on Aluminum Substrates", Defect and Diffusion Forum, Vols. 297-301, pp. 954-959, 2010