Computational Thermodynamic Calculations: FactSage from CALPHAD Thermodynamic Database to Virtual Process Simulation
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Computational Thermodynamic Calculations: FactSage from CALPHAD Thermodynamic Database to Virtual Process Simulation IN-HO JUNG and MARIE-ALINE VAN ENDE The CALPHAD-type computational thermodynamic databases have been developed since 1970. Several commercial computational thermodynamic software equipped with comprehensive and accurate thermodynamic databases and fast Gibbs energy minimization routine are widely used in the design of new materials and the optimization of materials processing. In this study, the FactSage software, which is the most frequently accessed software in high temperature materials processing, is briefly overviewed. The current databases and on-going directions of the thermodynamic database development are discussed. Application examples of FactSage thermodynamics databases to steel processing from the iron ore sintering process to the final metallic coating process are presented. Lastly, the most recent and future application of the FactSage thermodynamic databases to virtual steelmaking process simulations for the so-called industry 4.0 (smart factory) is highlighted. https://doi.org/10.1007/s11663-020-01908-7 The Minerals, Metals & Materials Society and ASM International 2020
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INTRODUCTION
NOWADAYS, thermodynamic calculations using various commercial software are very popular in materials science and engineering fields. All thermodynamic software packages include thermodynamic databases, which are developed based on the so-called CALculation of PHAse Diagram (CALPHAD) methodology. The CALPHAD methodology was introduced in the 1960s by Larry Kaufman and the essence is the optimization of the Gibbs energy functions to reproduce the known phase diagrams, and utilize it to make the prediction of unknown phase equilibria.[1,2] In the thermodynamic optimization (modeling) based on the CALPHAD method, all available thermodynamic and phase equilibrium data for the system are critically and simultaneously evaluated in order to obtain one self-consistent set of model equations for the Gibbs energies which best reproduce the data for all phases as functions of temperature and composition. The thermodynamic models with optimized parameters for low-order (binary and ternary) subsystems can be used to provide good estimates for unexplored phase
IN-HO JUNG and MARIE-ALINE VAN ENDE are with the Department of Materials Science and Engineering, and Research Institute of Advanced Materials (RIAM), Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul 08826, South Korea. Contact e-mail: [email protected] Manuscript submitted March 21, 2020.
METALLURGICAL AND MATERIALS TRANSACTIONS B
diagram and thermodynamic properties in low-order or high-order systems. In particular, because industrial material processes often involve complex chemical reactions which have not been studied previously, thermodynamic software that can predict phase equilibria in complex multicomponent systems is a very practical tool in the optimization of material processes. Of course, the software can be well applied to the mate
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