Structural phase stability and intrinsic magnetic properties of SmFe11Ti with interstitial B, N and C atoms
ThMn12-ordered SmFe11Ti alloy has potential for high-performance permanent magnets due to its desirable hard magnetic feature and high Curie temperature. Employing full-potential density functional theory calculations, we investigate structural and intrinsic magnetic properties of SmFe11TiZx (Z = B,...
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| Language: | English |
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AIP Publishing LLC
2025-03-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/9.0000893 |
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| author | D. Sodkhuu N. Tsogbadrakh N. Jargalan D. Odkhuu |
| author_facet | D. Sodkhuu N. Tsogbadrakh N. Jargalan D. Odkhuu |
| author_sort | D. Sodkhuu |
| collection | DOAJ |
| description | ThMn12-ordered SmFe11Ti alloy has potential for high-performance permanent magnets due to its desirable hard magnetic feature and high Curie temperature. Employing full-potential density functional theory calculations, we investigate structural and intrinsic magnetic properties of SmFe11TiZx (Z = B, N, and C; x = 0, 0.5, and 1) alloys. It is predicted that the presence of interstitial N atoms can improve saturation magnetization μ0Ms up to 1.3 T for SmFe11TiN while uniaxial magnetocrystalline anisotropy Ku can be elevated up to 12.5 MJ/m3 for SmFe11TiB. These values are higher than the corresponding values of 1.2 T and 7.2 MJ/m3 of SmFe11Ti phase. The underlying mechanism is the interplay between the interstitial doping induced volume expansion and modification in the strong spin-orbit coupled Sm 4f electron energy levels. The present computational study suggests that the interstitial doping with 2p-electron elements would be a viable route for improving phase stability and intrinsic permanent magnetic properties in ThMn12-type structures. |
| format | Article |
| id | doaj-art-679d62f7965e45e1bcf1d76b821126f8 |
| institution | DOAJ |
| issn | 2158-3226 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj-art-679d62f7965e45e1bcf1d76b821126f82025-08-20T03:03:07ZengAIP Publishing LLCAIP Advances2158-32262025-03-01153035220035220-510.1063/9.0000893Structural phase stability and intrinsic magnetic properties of SmFe11Ti with interstitial B, N and C atomsD. Sodkhuu0N. Tsogbadrakh1N. Jargalan2D. Odkhuu3Institute of Physics and Technology, Mongolian Academy of Sciences, Ulaanbaatar 13330, MongoliaDepartment of Physics, National University of Mongolia, Ulaanbaatar 14201, MongoliaInstitute of Physics and Technology, Mongolian Academy of Sciences, Ulaanbaatar 13330, MongoliaDepartment of Physics, Incheon National University, Incheon 22012, South KoreaThMn12-ordered SmFe11Ti alloy has potential for high-performance permanent magnets due to its desirable hard magnetic feature and high Curie temperature. Employing full-potential density functional theory calculations, we investigate structural and intrinsic magnetic properties of SmFe11TiZx (Z = B, N, and C; x = 0, 0.5, and 1) alloys. It is predicted that the presence of interstitial N atoms can improve saturation magnetization μ0Ms up to 1.3 T for SmFe11TiN while uniaxial magnetocrystalline anisotropy Ku can be elevated up to 12.5 MJ/m3 for SmFe11TiB. These values are higher than the corresponding values of 1.2 T and 7.2 MJ/m3 of SmFe11Ti phase. The underlying mechanism is the interplay between the interstitial doping induced volume expansion and modification in the strong spin-orbit coupled Sm 4f electron energy levels. The present computational study suggests that the interstitial doping with 2p-electron elements would be a viable route for improving phase stability and intrinsic permanent magnetic properties in ThMn12-type structures.http://dx.doi.org/10.1063/9.0000893 |
| spellingShingle | D. Sodkhuu N. Tsogbadrakh N. Jargalan D. Odkhuu Structural phase stability and intrinsic magnetic properties of SmFe11Ti with interstitial B, N and C atoms AIP Advances |
| title | Structural phase stability and intrinsic magnetic properties of SmFe11Ti with interstitial B, N and C atoms |
| title_full | Structural phase stability and intrinsic magnetic properties of SmFe11Ti with interstitial B, N and C atoms |
| title_fullStr | Structural phase stability and intrinsic magnetic properties of SmFe11Ti with interstitial B, N and C atoms |
| title_full_unstemmed | Structural phase stability and intrinsic magnetic properties of SmFe11Ti with interstitial B, N and C atoms |
| title_short | Structural phase stability and intrinsic magnetic properties of SmFe11Ti with interstitial B, N and C atoms |
| title_sort | structural phase stability and intrinsic magnetic properties of smfe11ti with interstitial b n and c atoms |
| url | http://dx.doi.org/10.1063/9.0000893 |
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