Thermodynamic calculations using OpenCalphad

Uzair Rehman, ICAMS, Ruhr University Bochum, Bochum, Germany
S. Catalina Pinada Haresi, ICAMS/ Ruhr University Bochum, Bochum, Germany
Suzana G. Fries, ICAMS/ Ruhr University Bochum, Bochum, Germany

Nowadays it is possible and convenient to investigate properties of materials that are used in indus-try and medical research not only by experiments, but also via modeling and simulations. OpenCal-phad (OC) [1,2] is an open-source code which minimize Gibbs energies constructed using the CALPHAD (CALculation of PHAse Diagrams) method to calculate thermodynamic properties.Heat capacities, chemical potentials, enthalpy values, as well as phase diagrams are quantities that are relevant for materials design in industrial applications and the access to this data can improve the robustness of realistic simulations. An open-code is very suitable for developers who wish to implement their own models and use open sets for Gibbs energies constructed using the CALPHAD method, the so-called TDBs (thermodynamic databases).

In this work, we demonstrate the OC features for binary and multicomponent systems that are of interest for some applications and compare the results with the Thermo-Calc software [3,4]. OC development is in its infancy and working on it can help inexperienced young researchers and students to cross the difficulties of its use and motivate them to improve the algorithms of OC making them more efficient and more user friend. The development and improve of OC has a very strong appeal for self-education in thermodynamics and it can contribute to form powerful educated future developers in materials science.

[1] Sundman, B., Kattner, U. R., Palumbo, M., & Fries, S. G. (2015). OpenCalphad a free thermodynamic software. Integrating Materials and Manufacturing Innovation, 4(1), 1.
[3] Andersson J.O., Helander T., Höglund L., Shi P.F., and Sundman B., (2002). Thermo-Calc and DICTRA, Computational tools for materials science. Calphad, 26, 273-312.

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