EMBEDDED-ATOM METHOD CALCULATIONS APPLIED TO SURFACE SEGREGATION OF PT-NI SINGLE-CRYSTALS

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