The prediction of untraceable solute behaviors of helium in high-entropy alloys

Abstract High-entropy alloys (HEAs) have been reported to show excellent radiation damage resistance under helium (He) irradiations, while the solute behavior, crucial to the early stage of He accumulation and bubble formation, has not been systematically studied. In this work, the solute behaviors of He in FeCrCoNi, NbMoTaW, and FeCuCrMnMo were investigated using first-principle calculations. A predictive model was established to rapidly evaluate the solute energy of a He atom in the HEAs. This model helps to estimate the He segregation and advances the understanding of underlying mechanism concerning He evolutions in the HEAs.