Abstract
We compute from the electronic structure surface compositions in binary alloys. In the context of effective cluster interactions, we show that the surface segregation is driven by the point interaction. Self-consistent calculations of point and pair interactions are presented within the tight-binding recursion method and the Bragg–Williams approximation. This framework is used to calculate the equilibrium segregation profile of Mo 0.75Re 0.25(0 0 1) alloy above the bulk order–disorder temperature. The results are found to be in good agreement with experimental data.
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