Present progress in the development of the oxide thermodynamic database and its representative applications

EXTENDED ABSTRACT: The thermodynamic oxide database plays a foundational role in numerous scientific and engineering ffelds, such as metallurgy, materials science, and chemical engineering, providing critical data for understanding and optimizing oxide systems. The recent advancements in the development of the GTOx oxide database will be presented, with a focus on the unification of the thermodynamic description of the liquid state and the inclusion of thermophysical properties such as viscosity and density of oxide melts into the database. In addition, case studies will illustrate how the thermodynamic oxide database supports the development of advanced materials with tailored properties, such as hightemperature stability and corrosion resistance, and assists in the prediction and control of complex equilibrium in metallurgical and chemical processes. Combination of thermodynamic database and machine learning in predicting slag properties will be also given as a demonstration, which will accelerate the study on innovative combination of the data-driven model with the mechanism model. It aims to highlight the database’s growing relevance and adaptability in addressing contemporary challenges in materials research and industrial applications, showcasing its potential to drive future innovations.

Keywords:Thermodynamic database; Oxide systems; Modelling; Industrial application; Machine learning

Brief Introduction of Speaker
Guixuan Wu

Guixuan WU is a Professor at the State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences (since 4 January 2023). He obtained his PhD from RWTH Aachen University in 2015, and engaged in postdoctoral research at the Institute of Energy and Climate research (IEK-2) of Forschungszentrum Jülich GmbH from 2015 to 2017. He then served as a senior research scientist at GTT-Technologies. In 2023, he joined the Institute of Coal Chemistry, where his primary research focus is on computational thermochemistry, with a particular emphasis on oxides, salts, and their associated systems in the context of chemical enginnering.