A Monte Carlo study of the thermal properties of Cu3Au low index surfaces

The thermal dependencies of composition and order of the (111), (100) and (110) Cu₃Au surfaces are studied at the atomic scale by means of Monte Carlo simulations in the “transmutational” ensemble at constant volume. The question addressed is the extent to which such simulations carried on with a model N-body potential designed on the basis of bulk energetic and mechanical properties allow predictions consistent with experimental observations of the surface. Although the currently available experimental data still leave unanswered questions, many of them allow for comparison with modelling. Qualitative agreement is found for temperature dependencies of both surface composition and order, and the simulation results are discussed in detail. Some clear discrepancies are found as well, in particular (but not only) in the case of the (110) surface and its first neighbouring layer. Although the origin of such differences is not yet clear, it is suggested that they may serve to assess and to improve the model in the light of quantitative surface studies.