Embedded-atom method calculations applied to surface segregation of Pt-Ni single crystals

H. Stadler, W. Hofer, M. Schmid and P. Varga

Institut für Allgemeine Physik, Technische Universität Wien, A-1040 Wien, Austria

Surf. Sci. 287/288 (1993) 366 - 370

The embedded-atom method, a model for the calculation of various crystal and alloy properties, has also been applied to the study of surface segregation phenomena. We employ this formalism for calculating surface segregation on PtxNi1-x single-crystal low-index faces which are known to show an orientation-dependent segregation behaviour. Pt enrichment in the topmost layer and alternating segregation profiles for the (100) and (111) surfaces are found to be in accordance with experimental data. The results for the (110) surface, showing a different behaviour, are discussed. In addition, surface relaxation is calculated and found to correspond with experimental results.

Corresponding author: W. Hofer (hofer< encoded email address >).