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Surface segregation of transition metal impurities on the TiC(100) Surface
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Chemistry, Department of Materials Chemistry, Inorganic Chemistry.
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Chemistry, Department of Materials Chemistry, Inorganic Chemistry.
Chemistry, Department of Materials Chemistry, Inorganic Chemistry. oorganisk kemi.
2005 (English)In: Surface Science, Vol. 585, p. 101-107Article in journal (Refereed) Published
Abstract [en]

The segregation energies of 3d (Sc–Cu), 4d (Y–Ag) and 5d (La–Au) transition metal impurities on the (1 0 0) surface of TiC have been obtained using first-principles electronic structure calculations. The results are in agreement with available experimental data and show that the difference in atomic size between the impurity and host species, as well as the difference in surface energies determines if the impurity will segregate towards the surface or not. The results indicate that the difference in size is the dominant factor for the trends in segregation of transition metal impurities towards the (1 0 0) surface of TiC.

Place, publisher, year, edition, pages
2005. Vol. 585, p. 101-107
Keywords [en]
Surface segregation, Density functional theory, Electronic structure, Transition metal carbides, Transition metals
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-74292DOI: doi:10.1016/j.susc.2005.04.010OAI: oai:DiVA.org:uu-74292DiVA, id: diva2:102202
Available from: 2007-01-02 Created: 2007-01-02 Last updated: 2011-01-11

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Eriksson, OlleJansson, Ulf

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