Zi-Kui Liu

Zi-Kui Liu is Professor of Materials Science and Engineering at The Pennsylvania State University and a globally recognised pioneer of the CALPHAD (CALculation of PHAse Diagrams) methodology and Integrated Computational Materials Engineering (ICME). His research has fundamentally shaped the way thermodynamics, kinetics, and phase equilibria are used for predictive materials design.

He has developed widely used computational frameworks and databases enabling quantitative prediction of material behaviour across composition, temperature, and processing space. His work underpins modern data-driven materials design and multiscale modelling strategies. Within the Topical Team, his expertise supports rigorous material-by-design approaches, thermodynamic modelling of complex systems, and the development of reliable materials databases for space-relevant applications.