Definition:Software for thermodynamic and phase diagram calculations
Explanation:Thermo-Calc is a software for thermodynamic calculations in multicomponent systems. It is the most widely used software for this purpose in the materials industry. It is also used in the academia and scientific laboratories. On the basis of thermodynamic models, It allows the calculation of stable and metastable equilibria including the calculation the amount of the phases and their corresponding chemical compositions as a function of intensive thermodynamic variables, e.g. pressure and temperature.

In addition to the phase diagrams, thermochemical data (enthalpy, heat capacity, chemical activity) can also be calculated in the system of interest. Phase transformation temperatures and driving force for these transformations can also be calculated.

Picture /
Figure /

Isopleth of system Fe-Mn-C-Al for 0.3%C and 15% Mn.
SFB-Link:Thermodynamic models developed in A3 (eventually in collaboration A2, that supplies ab initio data) can be utilized for Thermo-Calc calculations. These models are also used in A8 (phase field modeling) and to investigate experimental aspects obtained in projects B1.

Thermo-Calc can also be used for calculations of solidification with the Scheil-Gulliver Model and for the calculation of Pourbaix diagrams for electrochemical reactions.
References:Mats Hillert, Phase Equilibria, Phase Diagrams and Phase transformations, 2008, Cambridge University Press.