| Cite this article as: Li Zhi-Wei,Zhu Ying-Li,Luo Gang-Tao,Chen Ping-An,Li Xiang-Cheng. First-principles calculations of the FeCoRE magnetic exchange constant and study of the Curie temperature increase mechanism [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 046005 (in Chinese) |
| First-principles calculations of the FeCoRE magnetic exchange constant and study of the Curie temperature increase mechanism |
| Hits 63 Download times 11 Received:November 02, 2023 Revised:November 21, 2023 |
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| DOI
10.19855/j.1000-0364.2025.046005 |
| Key Words
High temperature magnetism first principle Monte Carlo magnetic exchange constant |
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| Abstract
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| The development of information communication and military electronics technology puts forward higher and higher requirements on the high-temperature magnetism of magnetic materials, and it is of great significance to study the magnetic materials that work efficiently and stably in high-temperature environments. In this paper, the effects of Fe, Co ratio and rare earth elements (Gd, Tb, Dy) doping on FeCo crystal structure, magnetic exchange constant and high-temperature magnetism are investigated by combining the first nature principle and Monte Carlo method. The results show that the crystal structure of the alloy transforms from body-centered cubic to simple and face-centered cubic with the increase of Co content, and the Fe-Co bond length is the shortest and the nearest-neighbor magnetic exchange constant increases from 18.05 meV to 30.03 meV when the Co content is 50%, which raises the Curie temperature of FeCo to 1580 K, which is an increase of 60% in Curie temperature compared with that of Fe. After doping rare earth elements into the FeCo system, it is found that the doping of 3.125% content of Er, Dy, and Tb increases the Curie temperature of FeCo by 60 K, 45 K, and 20 K, respectively, and the electronic configuration reconstruction leads to the strong exchange interaction between rare earth elements and Fe and Co is the main reason for the Curie temperature increase. |
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