Data workflow to incorporate thermodynamic energies from Calphad databases into grand-potential-based phase-field models

Abstract In order to approximate Gibbs energy functions, a semi-automated framework is introduced for binary and ternary material systems, using Calphad databases. To generate formulations by means of second-order polynomials, the includes precise approach. Furthermore, an optional extensional step enables modeling systems in which direct generation leads unsatisfactory results representation thermodynamics. results, when representing Within this extension, commonly generated functions are modified satisfy equilibrium conditions observed leading better correlation with thermodynamic The verified recalculating concentrations phases rebuilding phase diagrams considered concentration temperature ranges, prior simulation studies. For all comparisons, close match achieved between As practical examples method, phase-field studies directional solidification – eutectic performed. Good agreements reported theoretical experimental from literature found, indicates applicability presented approaches. Graphical