Surface segregation of transition metal impurities on the TiC(1 0 0) surface
2005 (English)In: Surface Science, ISSN 0039-6028, Vol. 585, no 1-2, 101-107 p.Article in journal (Refereed) Published
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. © 2005 Elsevier B.V. All rights reserved.
Place, publisher, year, edition, pages
2005. Vol. 585, no 1-2, 101-107 p.
Density functional theory, Electronic structure, Surface segregation, Transition metal carbides, Transition metals
National CategoryEngineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-50467DOI: 10.1016/j.susc.2005.04.010OAI: oai:DiVA.org:liu-50467DiVA: diva2:271363