Modeling Grain Boundary Segregation by Prediction of All Necessary Parameters

A thermodynamic model of equilibrium grain boundary segregation in real binary systems is proposed which is based on the prediction of all the necessary parameters. These parameters are (i) the standard enthalpy, (ii) the standard entropy of grain boundary segregation, both related to ideal behavior, as well as (iii) the Fowler binary interaction coefficient describing real contribution. Application of the model is shown in detail for the example of iron-based binary systems and the prediction is compared to data published in the literature.