Numerical Simulations on the Growth of Thin Oxide Films on Aluminum Substrates

Abstract:

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.

• Periodical: Defect and Diffusion Forum (Volumes 297-301)
• Pages: 954-959
• DOI: https://doi.org/10.4028/www.scientific.net/DDF.297-301.954
• Online since: April 2010
• Authors: Aurelien Perron, Sébastien Garruchet, Olivier Politano, G. Aral, Vincent Vignal
• Keywords: Aluminum (Al), Molecular Dynamic (MD), Oxidation, Simulation, Thin Film

References

[1] J.M. De Teresa, A. Barthelemy, A. Fert et al.: Science Vol. 286 (1999), p.507.

[2] E.S. Snow, P.M. Campbell, R.W. Rendell et al.: Semicond. Sci. Tech. Vol. 13 (1998), p. A75.

[3] A.T.M. van Gogh, S.J. van der Molen, J.W.J. Kerssemakers et al.: Appl. Phys. Lett. Vol. 77 (2000), p.815.

[4] F.H. Streitz and J.W. Mintmire: Phys. Rev. B Vol. 50 (1994), p.11996.

[5] F.H. Streitz and J.W. Mintmire: Phys. Rev. B Vol. 60 (1999), p.773.

[6] T. Campbell, R.K. Kalia, A. Nakano et al.: Phys. Rev. Lett. Vol. 82 (1999), p.4866.

[7] T.J. Campbell, G. Aral, S. Ogata et al.: Phys. Rev. B Vol. 71 (2005), p.205413.

[8] A. Hasnaoui, O. Politano, J.M. Salazar et al.: Surf. Sci. Vol. 579 (2005), p.47.

[9] A. Hasnaoui, O. Politano, J.M. Salazar et al.: Phys. Rev. B Vol. 73 (2006), p.035427.

[10] L.P.H. Jeurgens, W.G. Sloof, F.D. Tichelaar et al.: Surf. Sci. Vol. 506 (2002), p.313.

[11] L.P.H. Jeurgens, W.G. Sloof, F.D. Tichelaar et al.: Thin Solid Films Vol. 418 (2002), p.89.

[12] L.P.H. Jeurgens, W.G. Sloof, F.D. Tichelaar et al.: J. Appl. Phys. Vol. 92 (2002), p.1649.

[13] P.C. Snijders, L.P.H. Jeurgens and W.G. Sloof: Surf. Sci. Vol. 496 (2002), p.97.

[14] P.C. Snijders, L.P.H. Jeurgens and W.G. Sloof: Surf. Sci. Vol. 589 (2005), p.98.

[15] A. Perron, S. Garruchet, O. Politano et al.: submitted to the Journal of Physics and Chemistry of Solids (2009).

[16] A. Perron, O. Politano, V. Vignal: Phil. Mag. Vol. 87 (2007), p.129.

[17] A. Perron, O. Politano, V. Vignal: Surface and Interface Analysis Vol. 40 (2008), p.518.