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OC is an initiative to create an open source thermodynamic software for applications in materials science. It aims to provide facilities for multi-component equilibrium calculations using the Compound Energy Formalism (CEF) and other models both for interactive calculations and in application software.
Computational Thermodynamics (CT) is an important link between more basic materials science like Density Functional Theory (DFT) and simulations of phase transformations using Phase Field (PF) techniques. CT provides information of the set of stable phases, their amount and compositions, chemical potentials, heat capacities etc. at varying composition and temperature.
This was released May 2020. A Windows setup file is also available at openpcalphad.org. The UNIQUAC model is now available and calculations and mapping has been improved.
This version is available since March 2018 on the opencalphad.org and is updated regularly here. The main work at present is to extend the assessment module with more facilities.
This version is available also at the opencalphad.org web page. The data structure has been revised and step/map and general convergence for single equilibria are improved and P-V dependence included.
The work on OC version 3 was finished in January 2016. It includes an isoC binding for use together with C++ application software. Multi-component equilibria now works well for many different kinds of conditions and I have added a facility to assess model parameters using experimental data. It is also possible to calculate several equilibria in parallel using OpenMP.
The second version was released in February 2015 and it included the ionic two-sublattice liquid model and also facilities to calculate and plot (using GNUPLOT) property and some simple phase diagrams. Currently only binary phase diagrams work reasonably and it is fragile.
Contributions are welcome as well as feedback with problems using the current versions.