“Treasure maps” for magnetic high-entropy-alloys from theory and experiment

The critical temperature and saturation magnetization for four- and five-component FCC transition metal alloys are predicted using a formalism that combines density functional theory and a magnetic mean-field model. Our theoretical results are in excellent agreement with experimental data presented in both this work and in the literature. The generality and power of this approach allow us to computationally design alloys with well-defined magnetic properties. Among other alloys, the method is applied to CoCrFeNiPd alloys, which have attracted attention recently for potential magnetic applications. The computational framework is able to predict the experimentally measured TC and to explore the dominant mechanisms for alloying trends with Pd. A wide range of ferromagnetic properties and Curie temperatures near room temperature in hitherto unexplored alloys is predicted in which Pd is replaced in varying degrees by, e.g., Ag, Au, and Cu.