Finite element simulation of interfacial segregation in dilute alloys

The finite element software Comsol is used to simulate surface or grain boundary segregation in dilute alloys. The model computes simultaneously the evolution of interfacial concentration and diffusion in the bulk. The solute exchange between bulk and interface is governed by Darken’s equation. The model is able to reproduce thermodynamic and kinetic aspects of the phenomenon, in particular the saturation segregation level and the short-time segregation kinetics expressed by the McLean approximation. It is also able to reproduce experimental trends in the case of surface segregation of sulphur in a Ni superalloy. In the case of the grain boundary segregation of impurities (P or S) in engineering alloys, the present approach provides a practical tool, as it can be coupled to other finite element simulations (heat transfer and/or mechanics). Thus, it becomes possible to predict the risk of synergetic segregation and thermomechanical damage during service or processing (forging, welding,...).