First-principles study of structural stability and magnetic properties of Sm2Co17 rare earth permanent magnets doped with transition metal elements

Previous studies have demonstrated that increasing Fe doping content can enhance the saturation magnetization and maximum energy product of 2:17-type Sm-Co rare-earth permanent magnets. However, systematic theoretical calculations and the effects of other transition metal dopants have yet to be explored. This study employed first-principles computational methods to investigate the effects of doping with 3d and Zr transition metal elements on the structural stability, magnetic properties, and electronic structure of Sm 2 Co 17 permanent magnets. The results indicate that Sc and Zr tend to occupy the Sm-6 c site, while Ni, Cu and Zn preferentially occupy the 18 h site, and Ti, V, Cr, Mn and Fe primarily occupy the Co-6 c site. Except for V and Cu, all other elements effectively improve the structural stability of the doped systems. Additionally, Mn and Fe doping can significantly enhance the total magnetic moment and magnetocrystalline anisotropy energies of the Sm 2 Co 17 system, while Cr only increases the total magnetic moment. More importantly, doping with Cr, Mn and Fe within the doping content range of 9.8 at% < x < 35.29 at% can simultaneously improve the structural stability, total magnetic moment and magnetocrystalline anisotropy energy of the Sm 2 Co 17 system. Our study provides valuable theoretical guidance for experimental exploration and is expected to promote the development and application of novel rare-earth permanent magnetic materials. The preferential occupation of transition metal elements in the Sm 2 Co 17 system was determined. The doping of Cr, Mn and Fe can simultaneously enhance the structural stability and magnetic properties of the Sm 2 Co 17 doped systems. • Preferential occupancy of doping elements in the crystal structure of Sm 2 Co 17 was illustrated. • The effects of transition metal elements and their concentration on the stability and magnetic properties of the doping systems were investigated. • The mechanism of doping elements to increase structural stability and magnetic properties was revealed.