Scale-Bridging Thermodynamic and Kinetic Simulation (STKS)
Incorporating the CALPHAD sublattice approach of ordering into the phase-field model with finite interface dissipation
L. Zhang, M. Stratmann, Y. Du, B. Sundman, I. Steinbach.
Acta Materialia, 88, 156-169, (2015)
A new approach to incorporate the sublattice models in the CALPHAD (CALculation of PHAse Diagram) formalism directly into the phase-field formalism is developed. In binary alloys, the sublattice models can be classified into two types (i.e., “Type I” and “Type II”), depending on whether a direct one-to-one relation between the element site fraction in the CALPHAD database and the phase concentration in the phase-field model exists (Type I), or not (Type II). For “Type II” sublattice models, the specific site fractions, corresponding to a given mole fraction, have to be established via internal relaxation between different sublattices. Internal minimization of sublattice occupancy and solute evolution during microstructure transformation leads, in general, to a solution superior to the separate solution of the individual problems. The present coupling technique is validated for Fe–C and Ni–Al alloys. Finally, the model is extended into multicomponent alloys and applied to simulate the nucleation process of VC monocarbide from austenite matrix in a steel containing vanadium.