Phase Boundary Segregation in Multicomponent Alloys: A Diffuse-Interface Thermodynamic Model (2201.03117v1)

Abstract: Microalloying elements tend to segregate to the matrix-precipitate phase boundaries to reduce the interfacial energy. The segregation mechanism is emerging as a novel design strategy for developing precipitation-hardened alloys with significantly improved coarsening resistance for high temperature applications. In this paper, we report a nanoscopic diffuse-interface thermodynamic model that describes multicomponent segregation behavior in two-phase substitutional alloys. Following classical approaches for grain boundaries, we employ the regular solution thermodynamics to establish segregation isotherms. We show that the model recovers the Guttmann multicomponent isotherm describing local interfacial concentrations, and the generalized Gibbs adsorption isotherm that governs the total solute excess and interfacial energy. A variety of multicomponent segregation behaviors are demonstrated for a model two-phase quaternary alloy. The nature of interfacial parameters and the resulting analytic solutions make the model amenable for parameterization and comparison with atomistic calculations and experimental characterizations.