Accelerated Optimization of Superalloys by Integrating Thermodynamic Calculation Data with Machine Learning Models: A Reference Alloy Approach

The multi-objective optimization of multicomponent superalloys has long been impeded by not only the complex interactions among multiple elements but also the low efficiency and high cost of traditional trial-and-error methods. To address this issue, this study proposed a thermodynamic calculation data-driven optimization framework that integrates machine learning (ML) and multi-objective screening based on domain knowledge. The core of this methodology involves introducing a commercial reference alloy and rapidly generating a large-scale thermodynamic dataset through ML models. After training, the ML models were verified to be more efficient at predicting phase transition temperatures and γ′ volume fractions than the CALPHAD methods. Focusing on the mechanical properties, critical strength indices, including solid solution strengthening, precipitation strengthening, and creep resistance based on the calculated γ/γ′ two-phase compositions, were compared with the reference alloy and set as the critical screen criteria. Optimal alloys were selected from the 388,000 candidates. Compared with the reference alloy, two new alloys were experimentally verified to have superior or comparable compressive yield strength and creep resistance at 900 °C at the expense of oxidation resistance and density, while maintaining comparable cost. This work demonstrates the significant potential of combining high-throughput thermodynamic data with intelligent multi-objective optimization to accelerate the development of new alloys with tailored property profiles.