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).