Computational Investigation on the Structural, Electronic and Magnetic Properties of Si-Doped L10 FeNi Alloy for Clean Energy

For the first time, this study conducts a computational analysis by employing density functional theory (DFT) to investigate the effects of silicon doping as substitutional defects on the structural, electronic, and magnetic characteristics of the L10-FeNi alloy. The aim of this study was to explore the potential applications of Si-doped FeNi compounds as alternatives to rare-earth permanent magnets. For this, we have performed full potential calculations of L10-FeNi with substitutional Si-doping within a generalized gradient approximation. Two types of substitutional Si-doping (ONi/OFe) in the Ni/Fe site of the parent alloy have been investigated. The computed formation energy (Ef) indicates that the incorporation of silicon defects increases the structural stability of tetragonally distorted L10-FeNi. Moreover, our findings demonstrate that the FeNi:Si(ONi) in the L10-structure has a stable saturation magnetization (Ms), whereas the FeNi:Si (OFe) has a small reduction in Ms. Therefore, Si-substituted FeNi alloys can be tuned to become a good candidate for permanents magnets.