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 CEC’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.