DFT Modelling of Oxygen Adsorption on CoCr Surfaces

Janina Zimmermann and Lucio Colombi Ciacchi
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Janina Zimmermann: Fraunhofer Institut für Werkstoffmechanik
Lucio Colombi Ciacchi: Universität Karlsruhe, Institut für Zuverlässigkeit von Bauteilen und Systemen

A chapter in High Performance Computing in Science and Engineering `07, 2008, pp 173-186 from Springer

Abstract: 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.

Keywords: Adsorption Energy; Oxygen Adsorption; Hollow Site; Surface Slab; CoCr Alloy (search for similar items in EconPapers)
Date: 2008
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-540-74739-0_12

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DOI: 10.1007/978-3-540-74739-0_12

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