Sustainable Process For The Estimation Of Germanium-Carbon Alloy System Structural Parameters

Abstract

Development of Materials system from experimental approach consumes huge manpower and time. In case of materials system constitute more number of elements increase these efforts further. There are various analytical techniques developed for generating materials system data and evaluating thermodynamic properties such as CALPHAD and MC simulations etc. These approaches in general not consider multi atom interactional parameters beyond pair interactions. An appropriate method which considers multi atom interactions and vibration effects is Cluster Expansion Cluster Variation Method (CE-CVM). Hence this approach is adopted in this work to predict more accurate and reliable materials parameters/data for developing materials system. Successful optimization of various data of materials elements to generate complete materials system requires initial guess values of bonding energies and other structural parameters. Optimization process can be carried smoothly only if these predicted guess values are close to true values. Also for estimating errors in each iteration in the process of optimization requires suitable guess values of these  parameters as input. In the present work Germanium Carbon alloy system is selected to apply these procedures to estimate structural parameters using CE-CVM approach. Validation of these parameters have been carried by comparative analysis made between CE-CVM and CALPHAD based ThermoCalc software through estimation of enthalpy, entropy and Gibbs free energy for Germanium-Carbon binary alloy system.