Algorithm to optimize thermodynamic parameters: A review

  • Liang Zhang State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan, China
  • Xinyi Zhang Key Laboratory of Computing and Stochastic Mathematics (Ministry of Education), Hunan Normal University, Changsha, Hunan, China
  • Yuling Liu State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan, China
  • Jiangxing Wang Key Laboratory of Computing and Stochastic Mathematics (Ministry of Education), Hunan Normal University, Changsha, Hunan, China
  • Taibai Fu Key Laboratory of Computing and Stochastic Mathematics (Ministry of Education), Hunan Normal University, Changsha, Hunan, China
  • Shiyi Wen State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan, China
  • Bo Wang Key Laboratory of Computing and Stochastic Mathematics (Ministry of Education), Hunan Normal University, Changsha, Hunan, China
  • Ziqing Xie Key Laboratory of Computing and Stochastic Mathematics (Ministry of Education), Hunan Normal University, Changsha, Hunan, China
  • Yong Du State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan, China
Keywords: CALPHAD, Optimization methods, computational thermodynamic, database, Algorithm

Abstract


Computational thermodynamics provides essential information for materials design. The CALPHAD (CALculation of PHAse Diagrams) method based on thermodynamic databases can be used for thermodynamic optimization and for calculating phase diagrams and thermodynamic properties in multicomponent systems. This article reviews the algorithms implemented in software for optimizing thermodynamic parameters. These software tools offer strong support for developing accurate thermodynamic databases. Recent advances in software and algorithms for thermodynamic parameter optimization are summarized, and their respective characteristics and potential limitations are analyzed. Finally, the development trends of software and algorithms for thermodynamic parameter optimization are discussed. This review will help interested readers understand the principles of thermodynamic optimization and contribute to the advancement of related algorithms.

Published
2025/12/31
How to Cite
Zhang, L., Zhang, X., Liu, Y., Wang, J., Fu, T., Wen, S., Wang, B., Xie, Z., & Du, Y. (2025). Algorithm to optimize thermodynamic parameters: A review. Journal of Mining and Metallurgy, Section B: Metallurgy, 61(3), 385-398. Retrieved from https://aseestant.ceon.rs/index.php/jmm/article/view/62330
Issue
Vol. 61 No. 3 (2025)
Section
Review Paper

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