OpenCalphad thermodynamic software interface including parallelization
Bo Sundman, Ursula R. Kattner, Christophe Sigli, Matthias Stratmann, Romain Le Tellier, Mauro Palumbo, Suzana G. Fries
Thermodynamic data are needed for all kind of simulations of materials processes. For example, for kinetic models thermodynamic quantities, such as chemical potentials, driving forces for precipitation, thermodynamic factors for converting mobilities to diffusion coefficients, solubilities in different phases etc., are needed. It is very important that these data are consistent and accurate, also for predicting metastable states during phase transformations. Equally important is that the computation time must be reasonable short. Frequently thermodynamic data are pre-evaluated into "lookup tables" to speed up calculations. This creates additional uncertainties in the data as they must be interpolated or extrapolated and conditions may differ from those originally assumed for the creating the lookup table. It would be much better if a full local equilibrium calculation could be performed when data are needed, e.g. for each grid-point during a finite element simulation. Efficiency requires that the thermodynamic software is fully parallelized. The OpenCalphad (OC) software is the first such software to do so.