Thermodynamic Optimization of Phase Diagrams

For the computer calculation of phase diagrams first the thermodynamic functions must be expressed by analytical description. These descriptions contain specific heat, enthalpy, entropy, and Gibbs energy as well as integral and partial functions. The descriptions may either be based on physical models, or only curve fitting formula. The adjustable coefficients of the analitical descriptions are fitted to experimental values. When all the adjustable coefficients are determined, single equilibria can be calculated, which may be combined to a whole phase diagram.