Accelerated alloy design through a fully integrated High-Throughput computational Framework: Case study on medium manganese steels

The design of advanced high-strength steels requires an exceptional balance of strength and ductility, as well as improved resistance to hydrogen embrittlement. However, the vast compositional and processing space presents a significant systematic challenge. To address this, we developed a fully integrated high-throughput computational framework, implemented via a custom-coded Alloy Design Toolkit. This framework seamlessly integrates CALPHAD (calculation of phase diagrams) thermodynamics, martensite kinetics, stacking fault energy (SFE), and precipitation models. As a case study, we applied it to design medium Mn steels, screening 23,040 compositions across intercritical annealing (IA) temperatures of 600–800°C, integrating CALPHAD thermodynamics, martensite kinetics, SFE, and precipitation models, followed by multi-objective optimization. The approach identified 69 Pareto optimal solutions. The top 20 alloys were ranked via geometric mean and further evaluated through the framework’s precipitation model. The top-ranked alloy, 0.3C-9Mn-1Si-3Al-1Mo-0.1Nb-0.3V, achieves a retained austenite volume fraction of 0.51, SFE of 23.4 mJ/m², martensite start temperature of –24°C, and a robust 30°C-wide processing window. This performance is governed by Al’s ferrite-stabilizing effect, which enriches the austenite in C and Mn during IA, thereby enhancing its thermal and mechanical stability. Meanwhile, microalloying enables fine (Nb,V)C precipitation (mean diameter ∼ 10.71 nm) during optimal 60-min annealing, contributing to strengthening.