| Abstract Scope |
Phase stability and mechanical response in refractory high-entropy alloys (HEAs) arise from competing effects of configurational entropy, elastic mismatch, and local chemical interactions across vast compositional and spatiotemporal scales. A key open question is how ubiquitous chemical short-range order (SRO) influences dislocation behavior and bulk properties. In this talk, I examine phase stability, segregation, and SRO-coupled deformation in Hf–Nb–Ti–V and Cr–Mo–Nb–V using Monte Carlo and molecular dynamics simulations. We map phase boundaries, quantify SRO and segregation, and link chemical environments to dislocation core structures, stacking-fault energies, and solute–dislocation interactions. I also introduce a physics-informed interatomic potential framework that captures local chemical and structural effects using limited DFT data and fewer fitting parameters, while achieving accuracy comparable to state-of-the-art machine-learned potentials. Together, these approaches enable predictive understanding of composition–structure–property relationships in refractory HEAs. |
