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OpenCalphad - a free thermodynamic software

  • Bo SundmanEmail author
  • Ursula R Kattner
  • Mauro Palumbo
  • Suzana G Fries
Review

Abstract

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.

Keywords

Computational thermodynamics CALPHAD Software Multicomponent modeling Equilibrium calculations Simulations GNU license 

Notes

Acknowledgements

Funding by the Interdisciplinary Centre for Advanced Materials Simulation (ICAMS), which is supported by ThyssenKrupp AG, Bayer MaterialScience AG, Salzgitter Mannesmann Forschung GmbH, Robert Bosch GmbH, Benteler Stahl/Rohr GmbH, Bayer Technology Services GmbH, and the state of North-RhineWestphalia as well as the European Commission in the framework of the European Regional Development Fund (ERDF). One of the developers, BS, is grateful for a Humboldt senior research award.

NIST does not endorse any commercial products, and use of these products does not imply endorsement by NIST.

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Copyright information

© Sundman et al.; licensee Springer. 2015

This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited.

Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (https://creativecommons.org/licenses/by/4.0), which permits use, duplication, adaptation, distribution, and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.

Authors and Affiliations

  • Bo Sundman
    • 1
    Email author
  • Ursula R Kattner
    • 2
  • Mauro Palumbo
    • 3
  • Suzana G Fries
    • 3
  1. 1.INSTNCEA SaclaySaclayFrance
  2. 2.Materials Science and Engineering DivisionInstitute of Standards and TechnologyGaithersburgUSA
  3. 3.ICAMSRuhr University BochumBochumGermany

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