Abstract
Oxidation phenomena on the surface of cobalt-based alloys are of large technological relevance and deep scientific importance, since the skin of “native oxide” which covers the surface governs the chemical and physical interactions of the metal with the outer environment. In particular in the case of alloys used in biomedical implantations, such as for instance CoCrMo, the structure and composition of the native oxide layers directly influence the behaviour of implants within the chemically aggressive physiological environment. Understanding and predicting this behaviour requires a precise knowledge of the structure and composition of the ultrathin oxide layer which form spontaneously when a bare alloy surface is put in contact with an oxidising environment.
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References
Lawless, K. R.: The oxidation of metals. Rep. Prog. Phys., 37, 231–316 (1974)
Wallwork, G. R.: The oxidation of alloys. Rep. Prog. Phys., 39, 401–485 (1976)
Lundgren, E., Kresse, G., Klein, C., Borg, M., Andersen, J. N., De Santis, M., Gauthier, Y., Konvicka, C., Schmid, M., Varga, P.: Two-dimensional oxide on Pd(111) Phys. Rev. Lett., 88, 246103–246106 (2002)
Maurice, V., Despert, G., Zanna, S., Bacos, M.-P., Marcus, P.: Self-assembling of atomic vacancies at an oxide/intermetallic alloy interface. Nature Mater., 3, 687–691 (2004)
Payne, M. C., Teter, M. P., Allan, D. C., Arias, T. A., Joannopoulos, J. D.: Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. Rev. Mod. Phys., 64, 1045–1097 (1992)
Perdew, J. P., Wang, Y.: Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B 45, 13244 - 13249 (1992)
Colombi Ciacchi, L., Payne, M. C.: Hot-atom O2 dissociation and oxide nucleation on Al(111). Phys. Rev. Lett., 92, 176104 (2004)
Colombi Ciacchi, L., Payne, M. C.: First-principles molecular-dynamics study of native oxide growth on Si(001). Phys. Rev. Lett., 95, 196101 (2005)
Piscanec, S., Colombi Ciacchi, L., Vesselli, E., Comelli, G., Sbaizero, O., Meriani, S., De Vita, A.: Bioactivity of TiN-coated titanium implants. Acta Mater., 52, 1237–1245 (2004)
Hafner, J.: Atomic-scale computational materials science. Acta Mater., 48, 71–92 (2000)
De Vita, A. et al.: Quantum molecular dynamics on massively parallel computers. EPFL Supercomput. Rev., 6 (1994)
Car, R., Parrinello, M.: Unified approach for molecular dynamics and density-functional theory. Phys. Rev. Lett., 55, 2471–2474 (1985)
VandeVondele, J., De Vita, A.: First-principles molecular dynamics of metallic systems. Phys. Rev. B, 60, 13241–13244 (1999)
Stengel, M., De Vita, A.: First-principles molecular dynamics of metals: a Lagrangian formulation. Phys. Rev. B, 62, 15283–15286 (2000)
Blöchl, P. E.: Projector augmented-wave method. Phys. Rev. B, 50, 17953–17979 (1994)
Gruber, R., Volgers, P., De Vita, A., Stengel, M., Tran, T.-M.: Parametrisation to tailor commodity clusters to applications. Future Gener. Comp. Sy. 19, 111-120 (2003)
Kittel, C.: Introduction to solid state physics. Wiley, New York (1986)
Philipsen, P. H. T., Baerends, E. J.: Cohesive energy of 3d transition metals: density functional theory atomic and bulk calculations. Phys. Rev. B, 54, 5326–5333 (1996)
Cho, J.-H., Scheffler, M.: Ab initio pseudopotential study of Fe, Co, and Ni employing the spin-polarized LAPW approach. Phys. Rev. B, 53, 10685–10689 (1996)
Corliss, L. M., Hastings, J. M., Weiss, R. J.: Antiphase antiferromagnetic structure of chromium. Phys. Rev. Lett., 3, 211–212 (1959)
Eichler, A., Hafner, J.: Adsorbate-induced vacancy formation and substrate relaxation on Cr(100). Phys. Rev. B, 62, 5163–5167 (2000)
Bader, R. F. W.: Atoms in Molecules: A Quantum Theory, Oxford University Press, Oxford (1990)
Pick, S., Dreysse, H.: Calculation of gas adsorption effect on magnetism of Co(0001). Surf. Sci., 474, 64–70 (2001)
Bucher, J. P., Douglass, D. C., Bloomfield, L. A.: Magnetic properties of free cobalt clusters. Phys. Rev. Lett., 66, 3052–3055 (1996)
Reclaru, L., Lüthy, H., Eschler, P.-Y., Blatter, A., Susz, C.: Corrosion behaviour of cobalt-chromium dental alloys doped with precious metals. Biomaterials, 26, 4358–4365 (2005)
Dearnley, P. A.: A review of metallic, ceramic and surface-treated metals used for bearing surfaces in human joint replacements. Proc. Inst. Mech. Eng., 213, 107–135 (1998)
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Zimmermann, J., Colombi Ciacchi, L. (2008). DFT Modelling of Oxygen Adsorption on CoCr Surfaces. In: Nagel, W., Kröner, D., Resch, M. (eds) High Performance Computing in Science and Engineering `07. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-74739-0_12
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DOI: https://doi.org/10.1007/978-3-540-74739-0_12
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