What is OpenCalphad?

OpenCalphad is an informal international collaboration of scientists and researchers interested in the development of free high-quality software and databases for thermodynamic calculations for all kinds of applications.

The intention is to allow interested scientists to develop thermodynamic models and assess model parameters for thermodynamic databases to describe experimental data as well as theoretical results from DFT calculations to calculate phase equilibria and phase diagrams. The software can also be used to provide scientists interested in materials simulations a flexible and reliable software using consistent thermodynamic databases.

Contributions of ideas, software, and databases are welcome.

A particular interest is to support the current work on a new set of databases with models that will give a continuous description of the thermodynamic properties of the pure elements from 0 K up to very high temperatures and pressures, avoiding awkward breakpoints at real or fictitious transformation temperatures. Some examples of calculations can be found here.

There is a gitter community room for questions and discussions.

The OC project was initiated by Suzana G. Fries as part of the Sapiens project at ICAMS (Interdisciplinary Centre for Advanced Materials Simulations) in Ruhr University, Bochum, Germany.

Software releases

The first version of the software for modeling and equilibrium calculations was developed by Bo Sundman, Ursula Kattner and Mauro Palumbo and released in March 2013. The source code for the currently stable version is available at the Download page. OC is written in the new Fortran standard and should work on most platforms with a Fortran compiler.

A regularly updated development version can be downloaded from the GitHub site for OC.

A third-party Graphical User Interface (GUI) of OpenCalphad (named OpenCalphad CAE) for Windows can be downloaded from link A or link B (extraction code r246 for link B).

Last updated May 2024