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On the application of the factsage thermochemical software and databases in materials science and pyrometallurgy

Jean-Philippe Harvey, Francis Lebreux-Desilets, Jeanne Marchand, Kentaro Oishi, Anya-Fettouma Bouarab, Christian Robelin, Aïmen E. Gheribi and Arthur Pelton

Article (2020)

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The discovery of new metallic materials is of prime importance for the development of new technologies in many fields such as electronics, aerial and ground transportation as well as construction. These materials require metals which are obtained from various pyrometallurgical processes. Moreover, these materials need to be synthesized under extreme conditions of temperature where liquid solutions are produced and need to be contained. The design and optimization of all these pyrometallurgical processes is a key factor in this development. We present several examples in which computational thermochemistry is used to simulate complex pyrometallurgical processes including the Hall–Heroult process (Al production), the PTVI process (Ni production), and the steel deoxidation from an overall mass balance and energy balance perspective. We also show how computational thermochemistry can assist in the material selection in these extreme operation conditions to select refractory materials in contact with metallic melts. The FactSage thermochemical software and its specialized databases are used to perform these simulations which are proven here to match available data found in the literature.

Uncontrolled Keywords

FactSage; computational thermochemistry; process simulation

Subjects: 1800 Chemical engineering > 1800 Chemical engineering
1800 Chemical engineering > 1803 Thermodynamics
2500 Electrical and electronic engineering > 2500 Electrical and electronic engineering
2700 Information technology > 2706 Software engineering
2700 Information technology > 2717 Modelling and simulation studies
Department: Department of Chemical Engineering
Research Center: CRCT - Centre for Research in Computational Thermochemistry
Funders: CRSNG / NSERC
Grant number: RGPIN-2017-06168
PolyPublie URL: https://publications.polymtl.ca/9424/
Journal Title: Processes (vol. 8, no. 9)
Publisher: MDPI
DOI: 10.3390/pr8091156
Official URL: https://doi.org/10.3390/pr8091156
Date Deposited: 16 Aug 2023 14:56
Last Modified: 24 Aug 2023 04:09
Cite in APA 7: Harvey, J.-P., Lebreux-Desilets, F., Marchand, J., Oishi, K., Bouarab, A.-F., Robelin, C., Gheribi, A. E., & Pelton, A. (2020). On the application of the factsage thermochemical software and databases in materials science and pyrometallurgy. Processes, 8(9), 1156 (31 pages). https://doi.org/10.3390/pr8091156


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