What is OpenCalphad


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

The intention is to allow interested scientists to develop more fundamental models to incorporate results from DFT calculations as well as to provide scientists interested in materials simulations a flexible and reliable software using consistent thermodynamic databases.

An additional intention is to initiate work on a new set of databases with models that will give a continuous description of the pure elements from 0 K up to high temperatures and pressures, avoiding awkward breakpoints at real or fictitious transformation temperatures.

Brief description

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

The first parts of the software for modeling and equilibrium calculations has been developed by Bo Sundman, Ursula Kattner and Mauro Palumbo. The first official release of OC was released in March 2013 and is available in the download page. Hopefully this first release will only be a small part of the planned software and database releases.

New version released! (31/01/2017)

A new version (4.0) of OC has been released! Please visit the Downloads page for more details