Abstract
Although modern computer codes based on density functional theory (DFT) allow the reliable prediction of many surface properties, they often cannot be applied, when the problem of interest demands a consideration of huge configuration spaces or model systems containing many thousand atoms. An important example are binary alloy surfaces where substitutional ordering phenomena on a mesoscopic scale and surface segregation are involved. It will be demonstrated how the combination of first-principle calculations with cluster expansions (CE) and Monte-Carlo (MC) simulations allows for a quantitative prediction of disordered alloy surface properties without any empirical parameters. The concept will be applied to the Pt25Rh75(111) surface. Our results are in excellent agreement with experimental studies.
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