Dear Colleagues,

Computational thermodynamics plays a crucial role in integrating phase diagrams and the thermochemistry of multi-component multi-phase systems through computational techniques. This field is continually evolving and progressing towards the integration of kinetic simulations with thermodynamic calculations, thus enabling time to become a parameter in the calculations. As we move forward, databases encompassing thermodynamic, mobility, and physical properties of multi-component and multi-phase materials serve as fundamental resources for materials design. By combining these computational techniques with their associated databases, researchers can simulate phase transformations and accurately predict microstructure evolution in real materials in the near future. Furthermore, the integration of micro- and macro-scale simulations facilitates the development of a multi-scale computational framework, which aids in identifying quantitative relationships between chemistry, process parameters, microstructures, and materials properties, thereby accelerating materials development and deployment.

The Special Issue on "Computational Thermodynamics" invites contributions on various aspects of computational thermodynamics and kinetics, including:

• Advanced applications of classical approaches, such as complex equilibrium calculations and/or multi-component phase diagrams.
• Exploring methodologies beyond complex equilibria, such as the utilization of the method of local equilibria interconnected with material streams and the incorporation of empirical methods to account for kinetic inhibitions.
• Modelling materials properties based on Gibbs-energy models for phase internal or multi-phase compositions, encompassing viscosities, densities, and surface tensions of melts (including metallic, salt, and oxide systems, among others).
• Establishing links between classical thermodynamic calculations and kinetic data, involving transport phenomena and reaction kinetics, for instance, the dissolution or precipitation of inclusions in steels and phase transformations in solid materials.
• Advancements in the generation of Gibbs energy data, including novel approaches to Calphad assessments and the development of ab-initio based Gibbs-energy datasets for elements, complex stoichiometric compounds, and solid solutions.

Prof. Dr. Klaus Hack
Guest Editor

Manuscript Submission Information

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• computational thermodynamics
• Gibbs-energy models
• complex equilibrium calculations
• multi-component phase diagrams
• advanced process modelling