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. The design and optimization of all these pyrometallurgical processes is a key factor in this development. Moreover, these materials need to be synthesized under extreme conditions of temperature where liquid solutions are produced and need to be contained. These materials require metals which are obtained from various pyrometallurgical processes. 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.
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