Thermodynamics and Magnetism of SmFe<sub>12</sub> Compound Doped with Zr, Ce, Co and Ni: An Ab Initio Study
Alloys that are Ni-doped, such as the (Sm<sub>1−y</sub>Zr<sub>y</sub>)(Fe<sub>1−x</sub>Co<sub>x</sub>)<sub>12</sub> and (Ce<sub>0.5</sub>Sm<sub>0.5</sub>)Fe<sub>10</sub>Co<sub>2</sub> systems,...
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MDPI AG
2024-01-01
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| Series: | Metals |
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| Online Access: | https://www.mdpi.com/2075-4701/14/1/59 |
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| author | Alexander Landa Per Söderlind Emily E. Moore Aurélien Perron |
| author_facet | Alexander Landa Per Söderlind Emily E. Moore Aurélien Perron |
| author_sort | Alexander Landa |
| collection | DOAJ |
| description | Alloys that are Ni-doped, such as the (Sm<sub>1−y</sub>Zr<sub>y</sub>)(Fe<sub>1−x</sub>Co<sub>x</sub>)<sub>12</sub> and (Ce<sub>0.5</sub>Sm<sub>0.5</sub>)Fe<sub>10</sub>Co<sub>2</sub> systems, are studied because of their magnetic properties. The (Sm<sub>1−y</sub>Zr<sub>y</sub>)(Fe<sub>1−x</sub>Co<sub>x</sub>)<sub>11−z</sub>Ti<sub>z</sub> and (Ce.<sub>1−x</sub>Sm<sub>x</sub>)Fe<sub>9</sub>Co<sub>2</sub>Ti 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 SmFe<sub>12</sub> 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 (Sm<sub>1−y</sub>Zr<sub>y</sub>)(Fe<sub>1−x</sub>Co<sub>x</sub>)<sub>12</sub> and (Ce<sub>0.5</sub>Sm<sub>0.5</sub>)Fe<sub>10</sub>Co<sub>2</sub> 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 SmFe<sub>12</sub> compound and improves its saturation magnetization without affecting the anisotropy field or Curie temperature. |
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| language | English |
| last_indexed | 2024-03-08T10:40:53Z |
| publishDate | 2024-01-01 |
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| record_format | Article |
| series | Metals |
| spelling | doaj.art-f3e824abb0e64c40b84af85979472d022024-01-26T17:41:03ZengMDPI AGMetals2075-47012024-01-011415910.3390/met14010059Thermodynamics and Magnetism of SmFe<sub>12</sub> Compound Doped with Zr, Ce, Co and Ni: An Ab Initio StudyAlexander Landa0Per Söderlind1Emily E. Moore2Aurélien Perron3Critical Materials Innovation Hub, Lawrence Livermore National Laboratory, Livermore, CA 94551-0808, USACritical Materials Innovation Hub, Lawrence Livermore National Laboratory, Livermore, CA 94551-0808, USACritical Materials Innovation Hub, Lawrence Livermore National Laboratory, Livermore, CA 94551-0808, USACritical Materials Innovation Hub, Lawrence Livermore National Laboratory, Livermore, CA 94551-0808, USAAlloys that are Ni-doped, such as the (Sm<sub>1−y</sub>Zr<sub>y</sub>)(Fe<sub>1−x</sub>Co<sub>x</sub>)<sub>12</sub> and (Ce<sub>0.5</sub>Sm<sub>0.5</sub>)Fe<sub>10</sub>Co<sub>2</sub> systems, are studied because of their magnetic properties. The (Sm<sub>1−y</sub>Zr<sub>y</sub>)(Fe<sub>1−x</sub>Co<sub>x</sub>)<sub>11−z</sub>Ti<sub>z</sub> and (Ce.<sub>1−x</sub>Sm<sub>x</sub>)Fe<sub>9</sub>Co<sub>2</sub>Ti 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 SmFe<sub>12</sub> 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 (Sm<sub>1−y</sub>Zr<sub>y</sub>)(Fe<sub>1−x</sub>Co<sub>x</sub>)<sub>12</sub> and (Ce<sub>0.5</sub>Sm<sub>0.5</sub>)Fe<sub>10</sub>Co<sub>2</sub> 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 SmFe<sub>12</sub> compound and improves its saturation magnetization without affecting the anisotropy field or Curie temperature.https://www.mdpi.com/2075-4701/14/1/59density-functional theoryrare earth elementspermanent magnetssaturated magnetizationanisotropy fieldCurie temperature |
| spellingShingle | Alexander Landa Per Söderlind Emily E. Moore Aurélien Perron Thermodynamics and Magnetism of SmFe<sub>12</sub> Compound Doped with Zr, Ce, Co and Ni: An Ab Initio Study Metals density-functional theory rare earth elements permanent magnets saturated magnetization anisotropy field Curie temperature |
| title | Thermodynamics and Magnetism of SmFe<sub>12</sub> Compound Doped with Zr, Ce, Co and Ni: An Ab Initio Study |
| title_full | Thermodynamics and Magnetism of SmFe<sub>12</sub> Compound Doped with Zr, Ce, Co and Ni: An Ab Initio Study |
| title_fullStr | Thermodynamics and Magnetism of SmFe<sub>12</sub> Compound Doped with Zr, Ce, Co and Ni: An Ab Initio Study |
| title_full_unstemmed | Thermodynamics and Magnetism of SmFe<sub>12</sub> Compound Doped with Zr, Ce, Co and Ni: An Ab Initio Study |
| title_short | Thermodynamics and Magnetism of SmFe<sub>12</sub> Compound Doped with Zr, Ce, Co and Ni: An Ab Initio Study |
| title_sort | thermodynamics and magnetism of smfe sub 12 sub compound doped with zr ce co and ni an ab initio study |
| topic | density-functional theory rare earth elements permanent magnets saturated magnetization anisotropy field Curie temperature |
| url | https://www.mdpi.com/2075-4701/14/1/59 |
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