ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Thermodynamic calculations using OpenCalphad

Date: 25.06.2018
Place: 10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany

Uzair Rehman
Sara Catalina Pineda Heresi
Swetha Pemma
Suzana Fries

Nowadays it is possible to investigate properties of materials that are used in industry via modeling and simulations. OpenCalphad (OC) is an open-source code which minimizes Gibbs energies constructed using the CALPHAD (CALculation of PHAse Diagrams) method to calculate thermodynamic properties. The access to this data can help improve the robustness of realistic simulations. An open-code is suitable for developers who wish to implement their own models and use open sets for Gibbs energies, the so-called TDBs (thermodynamic databases). In this work, we demonstrate the OC features for binary and multicomponent systems and compare the results with the well-known Thermo-Calc software. As the development of OC is in its infancy we want to help inexperienced young researchers and students to cross the difficulties of its use and motivate them to improve the algorithms of OC. Helping improve OC can lead to the self-education in thermodynamics of the future developers in material science.

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