Computational thermodynamics

Computational thermodynamics is the use of computers in the solving and simulation of thermodynamic problems specific to materials science, particularly used in the construction of phase diagrams. Nowadays, there are several open and commercial programs to perform these operations, as listed in the External links. The concept of the technique is minimization of Gibbs free energy of the system; the success of the method is not only due to properly measuring thermodynamic properties, such as those in the List of thermodynamic properties, but also on the extrapolation of the properties of metastable allotropes ( see Allotropy ) of the Chemical elements.

The computational modelling of metal based phase diagrams, which dates back the beginning of the previous century mainly by Johannes van Laar and to the modelling of regular solutions, has evolved in more recent years to the CALPHAD (CALculation of PHAse Diagrams) has been pioneered by American metallurgist Larry Kaufman beginning around 70s.

Currently, Computational Thermodynamics may be considered as a part of Materials Informatics and a cornerstone of Materials Genome project and concepts. The de facto state of many computational thermodynamics concepts and software refers to the activities of the SGTE Group, a consortium devoted to the development of thermodynamic databases; the open elements database is freely available based on the paper by Dinsdale. This so-called "unary" system, proves to be a common basis for the development of binary or multiple systems. Recent Calphad papers and meetings states the importance of the "inverted pyramid" concept: if something is wrong with the unaries then the whole "pyramid" ruins. The mere extension of current approach - limited to temperatures above room temperature - proves to be a complex task. PyCalpahd, a Python library is available to make simple computational thermodynamics calculation using open source code. Application of Calphad to high pressure in some important applications which are not restricted to one-side of Materials Science such as the Fe-C system, confirms experimental results by means of computational thermodynamic calculations of phase relations in the Fe–C system at high pressure. Zhang et al considered viscosity and other physical parameters which are beyond the domain of thermodynamics.

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