Investigation of Short-Range Order in CrCoNi from First-Principles Energy Density Method

The general assumption of chemical disordering in high-entropy alloys (HEAs) has been challenged by the discovery of short-range orders (SROs) in HEAs recently. The existence of SROs lowers the configuration entropy, changing the free energy and enthalpy of the system, therefore affects the physical properties of HEAs. Therefore, detailed knowledge of SROs is not only important for accurate modeling/description of microscopic phenomena of HEAs but also for predicting/tuning the desired macroscopic mechanical properties. The origin of SROs in HEAs is still insufficiently investigated due to the complexity of constituent elements and their interactions in different systems. The SRO in CrCoNi, a derivative of CrMnFeCoNi with excellent cryogenic damage tolerance, has been been reported to originate from magnetism. Recent advances in the first principles energy density method allow spatial partitioning of energy, providing a way of investigating energy distribution within the system and the interplay between magnetic moments and atomic energies. We will analyze the SRO in CrCoNi from the energy perspective.