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Surface segregation of transition metal impurities on the TiC(100) surface
Department of Physics, Uppsala University; Department of Materials Science and Engineering, Royal Institute of Technology.ORCID iD: 0000-0001-8748-3890
Department of Physics, Uppsala University.
Ångström Laboratory, Uppsala University.
Department of Physics and Measurement Technology, Linköping University.
2005 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 585, no 1-2, 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
Elsevier , 2005. Vol. 585, no 1-2, p. 101-107
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Physical Sciences
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URN: urn:nbn:se:hig:diva-40418DOI: 10.1016/j.susc.2005.04.010OAI: oai:DiVA.org:hig-40418DiVA, id: diva2:1710556
Available from: 2022-11-14 Created: 2022-11-14 Last updated: 2022-11-14Bibliographically approved

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Hugosson, Håkan Wilhelm

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