Design of Materials Processing Using Computational Thermodynamics

Abstract

This chapter presents the use of computational thermodynamics in the design of materials processes. It begins by discussing the philosophy of using computational thermodynamics for the design of new materials and materials processing in reducing the trial-and-error research activities. The evolution of the CALPHAD (CALculation of PHAse Diagrams) approach is discussed from the development of thermodynamic databases and new software to the extension of to the modeling of other properties such as the kinetic and elastic properties. The Gibbs energy models and evaluations of model parameters in the CALPHAD approach are presented, particularly in terms of the contributions from first-principles calculations based on density functional theory which provides key thermochemical data in each sublattice. Next, additive manufacturing is introduced, and the use of how computational thermodynamics has assisted in the additive manufacturing of Ti-6Al-4V and gradient alloys is presented. Finally, the process design on growth conditions of compounds is shown for MgB2, SnS, and complex oxides with the challenges discussed and the effectiveness of computational thermodynamics in addressing these challenges demonstrated.