A generalized computational interface for combined thermodynamic and kinetic modeling

The computational interface developed by Huang et al. (2008) [Z. Huang, P.P. Conway, R.C. Thomson, A.T. Dinsdale, J.A.J. Robinson, CALPHAD 32 (2008) 129–134] has been extended and generalized in different programming and modeling environments, which includes C, Fortran, Python and Java besides MATLAB and COMSOL Multiphysics. The generalized computational interface can be used to integrate various software packages for materials and process modeling into one programming platform, within which complicated modeling processes beyond the capability of these software packages can be achieved, such as combined thermodynamic and kinetic modeling, microstructural morphology evolution modeling for systems with arbitrary geometries and microstructure-based property prediction. The interface is applicable to all software packages that provide a dynamic-link library or DLL and the incorporation of Thermo-Calc and MTDATA are introduced in this paper. Several application examples utilizing the thermodynamic data of a Cu–Sn binary alloy system and an Fe–Cr–C ternary system are presented. In addition, modeling of solidification, using both a phase field and a phase field crystal models with the finite element method, are conducted within the integrated platform.

► Combined thermodynamic and kinetic modeling.
► Opens the possibility for microstructure-based multiphysics modeling.
► Links C, Fortran, Java, Python, MATLAB, and COMSOL with MTDATA and Thermo-Calc.
► Finite element PDE solvers to incorporate size and geometrical effects.