Grain-boundary layering transitions in a model bicrystal

We investigate numerically a series of layering transitions associated with grain-boundary segregation in a lattice-gas model of a binary alloy. By examining the dependence of the excess composition on temperature and relative chemical potential, we find a series of first-order layering transitions that depend on the nature of the grain boundary. Diagrams are constructed to illustrate the richness of the phase-like behavior (complexion transitions) and its dependence on grain misorientation and stress. Finally, the connection between the thermodynamics of this prototypical model and recent observations of complexion transitions associated with interfaces in metals and ceramics is explored. (C) 2013 Elsevier B.V. All rights reserved.