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Surface segregation of transition metal impurities on the TiC(100) surface
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0001-8748-3890
2005 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 585, no 02-jan, 101-107 p.Article 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 (10 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 (100) surface of TiC.

Place, publisher, year, edition, pages
2005. Vol. 585, no 02-jan, 101-107 p.
Keyword [en]
surface segregation, density functional theory, electronic structure, transition metal carbides, transition metals, greens-function method, electronic-structure, titanium carbide, ion-scattering, band-structure, cu-ni, energy, density, alloys, relaxation
URN: urn:nbn:se:kth:diva-14847DOI: 10.1016/j.susc.2005.04.010ISI: 000229995600015ScopusID: 2-s2.0-19844376743OAI: diva2:332888
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Hugosson, Håkan Wilhelm
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