Scale-Bridging Thermodynamic and Kinetic Simulation (STKS)
OpenCalphad - a free thermodynamic software
B. Sundman, U. R. Kattner, M. Palumbo, S. G. Fries.
Integrating Materials and Manufacturing Innovation, 4, 1, (2015)
Thermodynamic data are essential for the understanding, developing, and processing of materials. The CALPHAD (Calculation of Phase Diagrams) technique has made it possible to calculate properties of multicomponent systems using databases of thermodynamic descriptions with models that were assessed from experimental data. A large variety of data, such as phase diagram and solubility data, including consistent thermodynamic values of chemical potentials, enthalpies, entropies, thermal expansions, heats of transformations, and heat capacities, can be obtained from these databases. CALPHAD calculations can be carried out as stand-alone calculations or can be carried out coupled with simulation codes using the result from these calculations as input. A number of CALPHAD software are available for the calculation of properties of multicomponent systems, and the majority are commercial products. The OpenCalphad (OC) software, discussed here, has a simple programming interface to facilitate such integration in application software. This is important for coupling validated thermodynamic as well as kinetic data in such simulations for obtaining realistic results. At present, no other high quality open source software is available for calculations of multicomponent systems using CALPHAD-type models, and it is the goal of the OC source code to fill this gap. The OC software is distributed under a GNU license. The availability of the source code can greatly benefit scientists in academia as well as in industry in the development of new models and assessment of model parameters from both experimental data and data from first principles calculations.