First-Principles Calculations of Short-Range Order due to Magnetic Frustration in High and Medium Entropy Alloys

In Cr containing high and medium entropy alloys, the short-range order（SRO）is expected to decrease in the magnetic frustration of parallel pairs. The SRO in CrMnFeCoNi and CoCoNi alloys was investigated using first principles-based Monte Carlo simulations. In the initial stage of the SRO, the L12-type ordering occurred in CrMnFeCoNi and CrCoNi alloys. After the initial stage in CrMnFeCoNi, the Cr and Mn-rich layers and Co and Ni-rich layers were formed along one of ＜100＞ directions, which led to the the L10-type ordering. In CrCoNi, the MoPt2 type ordering evolved after the initial stage of the SRO.