Compositional phase stability in medium-entropy and high-entropy Cantor-Wu alloys from an ab initio all-electron Landau-type theory and atomistic modeling

Short-range order in high-entropy alloys (HEA) prompts exciting physical questions: What are the implications for material properties, and what underlying mechanisms are drivers? In this theoretical work the authors describe a rigorous, first-principles approach combined with atomistic modeling to assess the nature of compositional order in the prototypical HEA, NiCoFeMnCr, and its derivatives. In particular, this work shows that finding the range of interactions, and representing the resulting behavior in reciprocal space, is important for understanding the stability of these materials.