ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


The Open Calphad initiative

Date: 30.05.2013
Place: CALPHAD XLII, San Sebastian, Spain

Ursula Kattner, Department of Metallurgy Division, National Institute of Standards and Technology, Gaithersburg, USA
Bo Sundman, Department of Materials Science and Engineering, KTH Royal Institute of Technology, Stockholm, Sweden
Mauro Palumbo
Suzana Fries

Thermodynamics is at the core of materials science. The Calphad method, a powerful tool for materials design and engineering applications, has been shown to be also an excellent platform for linking experiments and theoretical, quantum mechanics based results thereby greatly contributing to the understanding of materials and their properties. The application of Calphad requires models that can describe pure elements and multicomponent alloys. Since its inception the models and descriptions used with the Calphad method continued to evolve as new models were evaluated for their suitability. This was made in part possible that freely available source code could be used for exploring new models. Most of today’s databases and software are proprietary restricting expansion and development of new models and their integration into software tools for materials simulations. The small companies that develop and support today’s databases and software do not have the resources to support trials of new models which, if proven as not feasible, will never be implemented on a larger scale. The availability of free source code enables the scientific community to implement and explore new models thus providing the basis for continuing evolution of the Calphad method. This presentation describes the implementation of the Open Calphad initiative to develop free high quality software for thermodynamic calculations and databases with parametric physical models of the pure elements as basis for multicomponent databases. Together with kinetic models and data this initiative provides a highly structured approach for microstructure and continuum simulations. This initiative welcomes participants who will assure its development and continuity.

Acknowledgement: ThyssenKrupp AG, Salzgitter Mannesmann Forschung GmbH, Robert Bosch GmbH, Bayer Materials Science AG, Bayer Technology Services GmbH, Benteler Stahl/Rohr AG, the state of North Rhine-Westphalia and the European Commission in the framework of the European Regional Development Fund (ERDF)

Supporting information:

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