Computer simulation of surface segregation in ternary alloys

This paper addresses the use of Monte Carlo (MC) methods, in conjunction wi th empirical embedded atom method and Finnis-Sinclair potentials, for model ing surface segregation phenomena in ternary alloys. After a brief overview of these simulation approaches, comparisons are provided between the resul ts of simulations and experimental data on two ternary systems: Cu-Ag-Au an d Pb-Bi-Ni. Some comparisons are also made between simulated results and th e behavior of the underlying binary Cu-Ag, Cu-Au, Pb-Bi and Pb-Ni systems. The ternary alloys considered are interesting insofar as they display site competition and co-segregation effects which are characteristic of systems containing more than one surface-segregating species. It is shown that the results of the simulations are in qualitative agreement with the experiment ally observed trends, but that quantitative agreement in most cases is only fair. Some possible reasons for lack of quantitative agreement are discuss ed. (C) 1999 Elsevier Science B.V. All rights reserved.