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Meeting 2026 TMS Annual Meeting & Exhibition
Symposium Thermodynamics and Kinetics of Alloys IV
Presentation Title Invited: From Pure Elements to High-Entropy Alloys: A Computational Framework for Thermodynamic Alloy Design
Author(s) Songge Yang, Yu Zhong
On-Site Speaker (Planned) Yu Zhong
Abstract Scope We present an integrated computational framework for thermodynamic modeling across alloy complexity, from pure elements to high-entropy alloys (HEAs). Our recent work combines first-principles calculations, CALPHAD modeling, and machine learning to evaluate phase stability and thermodynamic properties. Highlights include ab initio studies on the lattice stability of Cr and Fe, reassessment of the valence electron concentration (VEC) criterion using high-throughput DFT, and identification of eutectic points and phase decomposition pathways via CALPHAD in the Al–Co–Cr–Fe–Ni system. We also explore TWIP/TRIP effects and demonstrate how data-driven models accelerate compositional screening. This approach enables efficient, predictive thermodynamic assessments for advanced alloy design.
Proceedings Inclusion? Planned:
Keywords ICME, High-Entropy Alloys, Machine Learning

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