Thermodynamics and Magnetism of SmFe12 Compound Doped with Zr, Ce, Co and Ni: An Ab Initio Study

Abstract

Alloys that are Ni-doped, such as the (Sm1−yZry)(Fe1−xCox)12 and (Ce0.5Sm0.5)Fe10Co2 systems, are studied because of their magnetic properties. The (Sm1−yZry)(Fe1−xCox)11−zTiz and (Ce.1−xSmx)Fe9Co2Ti alloys are considered contenders for vastly effective permanent magnets because of their anisotropy field and Curie temperature. Ti can act as a stabilizer for the SmFe12 compound but substantially suppresses saturation magnetization. To maintain the saturation magnetization in the scope of 1.3–1.5 T, we propose substituting a particular quantity of Fe and Co in the (Sm1−yZry)(Fe1−xCox)12 and (Ce0.5Sm0.5)Fe10Co2 alloys with Ni. By performing ab initio calculations, we show that Ni incorporation results in increased thermodynamic stability and, in contrast to Ti, has a parallel spin moment aligned to the moment of the SmFe12 compound and improves its saturation magnetization without affecting the anisotropy field or Curie temperature.