Computational thermodynamics

Computational thermodynamics is the use of computers to simulate thermodynamic problems specific to materials science, particularly used in the construction of phase diagrams.^[1][2]

Several open and commercial programs exist to perform these operations. The concept of the technique is minimization of Gibbs free energy of the system; the success of this method is due not only to properly measuring thermodynamic properties, such as those in the list of thermodynamic properties, but also due to the extrapolation of the properties of metastable allotropes of the chemical elements.