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DFT modelling of oxygen adsorption on CoCr surfaces

: Zimmermann, J.; Ciacchi, L.C.


Nagel, W.E. ; Höchstleistungsrechenzentrum, Stuttgart:
High performace computing in science and engineering. Transactions of the High Performance Computing Center Stuttgart (HLRS) 2007 : Tenth Results and Review Workshop on High Performance Computing in Science and Engineering, which was held October 4 - 5, 2007 at Stuttgart University
Berlin: Springer, 2008
ISBN: 978-3-540-74738-3
ISBN: 3-540-74738-9
ISBN: 978-3-540-74739-0
Workshop on High Performance Computing in Science and Engineering (HLRS) <10, 2007, Stuttgart>
Conference Paper
Fraunhofer IWM ()

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.