Numerical Studies of the Diffusion Processes and First Step Oxidation in Nickel-Oxygen Systems by Variable Charge Molecular Dynamics

Abstract:

Variable charge molecular dynamic simulations have been performed to study the diffusion mechanisms of oxygen atoms (O) in nickel (Ni) in the temperature range 950-1600 K and the very first steps of oxidation of monocrystalline nickel surfaces at 300 K and 950 K. The oxygen diffusivity can be well described by an Arrhenius law over the temperature range considered. The oxygen diffusion coefficient has been analysed and values of Ea = 1.99 eV for the activation energy and D0 = 39 cm2.s-1 for the pre-exponential factor were obtained. The first steps growth of the oxide layer show that after the dissociative chemisorption of the oxygen molecules on nickel surface, the oxidation leads to an island growth mode as observed experimentally.

• Periodical: Defect and Diffusion Forum (Volumes 297-301)
• Pages: 513-518
• DOI: https://doi.org/10.4028/www.scientific.net/DDF.297-301.513
• Online since: April 2010
• Authors: Sébastien Garruchet, Olivier Politano, Patrick Arnoux, Vincent Vignal
• Keywords: Molecular Dynamic Simulation, Nickel, Oxygen Diffusion in Solids

References

[1] S. Chevalier, F. Desserrey, J.P. Larpin: Oxid. Met. Vol. 64 (2005), p.219.

[2] S. Perusin: PhD thesis INP Toulouse (http: /ethesis. inp-toulouse. fr/archive/00000069/) (2004).

[3] S Garruchet, O. Politano, P. Arnoux and V. Vignal: submitted to Solid State Commun. (2009).

[4] S. Perusin, D. Monceau and E. Andrieu: J. Electron. Chem. Soc. Vol. 152 (2005), p. E000390.

[5] E. H. Megchiche, M. Amarouche and C. Mijoule: J. Phys.: Condens. Matter. Vol. 19 (2007), p.296201.

DOI: 10.1088/0953-8984/19/29/296201

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

[7] X.W. Zhou, R.A. Johnson and H.N.G. Wadley: Phys. Rev. B Vol. 69 (2004), p.144113.

[8] A. Hasnaoui, O. Politano, J. M. Salazar, and G. Aral: Phys. Rev. B Vol. 73 (2006), p.035427.

[9] A. Hasnaoui, O. Politano, J. M. Salazar, G. Aral, R. K. Kalia, A. Nakano and P. Vashishta: Surf. Sci. Vol. 579 (2005), p.47.

DOI: 10.1016/j.susc.2005.01.043

[10] SKRS. Sankaranarayanan, S. Ramanathan: Phys. Rev. B Vol. 78 (2008), p.085420.

[11] A. Elsener, O. Politano, P. M. Derlet and H. Van Swygenhoven: Modelling Simul. Mater. Sci. Eng. Vol. 16 (2008), p.025006.

DOI: 10.1088/0965-0393/16/2/025006

[12] A. Elsener, O. Politano, P. M. Derlet and H. Van Swygenhoven: Acta Mater. Vol. 57 (2009), p. (1998).

[13] X.W. Zhou and H.N.G. Wadley: J. Phys. Condens. Matter. Vol. 17 (2005) , p.3619.

[14] A. Einstein: Ann. Phys. Vol. 17 (1905) , p.549.

[15] Y. Kraftmakher: Physics Reports Vol. 229 (1998), p.79.

[16] J. -H. Park and C.J. Altstetter: Metall. Trans. A, Vol. 18 (1987), p.4.

[17] R.A. Kerr: M. S. Thesis, The Ohio State University, Colombus, OH, (1972).

[18] C.B. Alcock and P.B. Brown: Met. Sci. J. Vol. 3 (1969), p.116.

[19] S. Goto, K. Nomaki and S. Koda: J. Japan Inst. Met. Vol. 31 (1967), p.600.

[20] G.J. Lloyd and J.W. Martin: Met. Sci. J. Vol. 6 (1972), p.7.

[21] R. Barlow and P.J. Grundy: Met. Sci. J. Vol. 3 (1969), p.116.

[22] P.H. Holloway and J. B. Hudson: Surface Science Vol. 43 (1974), p.123.

[23] P.H. Holloway and J. B. Hudson: Surface Science Vol. 43 (1974), p.141.

[24] J.M. Salazar, O. Politano, S. Garruchet, A. Sanfeld and A. Steinchen: Phil. Mag. A Vol. 84 (2004), p.3397.

[25] O. Politano, S. Garruchet and J.M. Salazar: Mat. Sci. Eng. A Vol. 387-389 (2004), p.749.

[26] S. Garruchet, O. Politano, J.M. Salazar, A. Hasnaoui and T. Montesin: Appl. Surf. Sci. Vol. 252 (2006), p.5384.