Free Energy Formulations And Estimation Of Structural Parameters For A Model Binary Alloy System Using The Cluster Variation Method

The experimental determination of phase diagrams is a time consuming and costly task. This becomes even more pronounced as the number of components increases, Hence CALPHAD Method is used to obtain a consistent description of the phase diagram and the thermodynamic properties so as to reliably predict the set of stable phases and their properties in regions with limited experimental information and also metastable states during simulations of phase transformations. Computational thermodynamics is the accurate simulation and scientific understanding of complex real thermodynamic process, without requiring any incredible diversity of skills. As the successful Optimization requires initial values of CECâ€™s i.e., Structural and Energy parameters to be sufficiently close to the true values to reproduce the topology of the phase diagram and definition of the errors. The key objective of the project is to develop the Free Energy Formulations and the procedures for initial estimation of structural variables of the binary alloy system using Cluster variation method which is applied to optimization problems formulated, in terms of probabilistic graphical model. This has been widely employed to calculate alloy free energies and has been very successful in the computations of alloy phase diagrams as well as in the problems of the material science related to the phase diagrams. Keywords- Cluster Variation Method, Entropy, Free Energy, Optimization, Structural Variables.