Abstract
Four different [001] twist boundaries in Cu3Au spanning a wide range of the rotation angle are investigated for temperatures below the bulk order-disorder transition temperature. All the boundaries show almost identical behavior for the plane averaged stoichiometry and the order parameter at a given temperature. Within the accuracy of the calculations no segregation of either Cu or Au is observed to the boundary. At the boundary and below the transition temperature there is a layer which is more disordered than the rest of the crystal, and its width increases as the bulk order-disorder transition temperature is approached. This indicates wetting phenomena, which are in agreement with the experimental and theoretical results on other boundaries.
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