First-principles-based Prediction of Phase Fields: Part I. Binary and Ternary Refractory Alloys
This paper presents a computationally efficient, first-principles-based framework that combines DFT-calculated binary mixing enthalpies with sub-regular solution models to accurately predict phase fields and solvus boundaries in complex refractory multiple principal element alloys without requiring higher-order interaction fitting, thereby enabling scalable high-throughput design and interactive exploration of their phase diagrams.
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