Understanding magnetic behaviors of FeCoNiSi0.2M0.2 (M=Cr, Mn) high entropy alloys via first-principle calculation

Abstract In this paper, first-principle calculations combining special quasi-random structure (SQS) method were utilized for detecting the mechanism of diversity in magnetic behaviors of rapid-solidified FeCoNiSi0.2M0.2 (M=Cr, Mn) high entropy alloys (HEAs). According to the results, the crystal structure and magnetic properties calculated from the SQS structure fit well with those of the HEAs. It is found that, the addition of Mn leads to significant enhancement in saturated magnetization (BS) and Curie temperature (TC) of the FeCoNiSi0.2M0.2 HEA compared to Cr, which is caused by the changes of electron-spin that lead to ferromagnetism of Mn, and such phenomenon may have close correlation with the ferromagnetic coupling between Mn and FeCoNi matrix. This work provides a novel insight for the compositional design of ferromagnetic HEAs with excellent magnetic properties.