| 引用本文格式: 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., 2025, 42: 046005 (in Chinese) [李志伟,朱颖丽,罗港涛,陈平安,李享成. FeCoRE磁交换常数第一性原理计算和居里温度提高机制研究 [J]. 原子与分子物理学报, 2025, 42(4): 046005] |
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| FeCoRE磁交换常数第一性原理计算和居里温度提高机制研究 |
| First-principles calculations of the FeCoRE magnetic exchange constant and study of the Curie temperature increase mechanism |
| 摘要点击 62 全文点击 11 投稿时间：2023-11-02 修订日期：2023-11-21 |
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| DOI编号
10.19855/j.1000-0364.2025.046005 |
| 中文关键词
高温磁性，第一性原理，蒙特卡洛，磁交换常数 |
| 英文关键词
High temperature magnetism first principle Monte Carlo magnetic exchange constant |
| 基金项目
国家自然科学基金 |
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| 中文摘要
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| 信息通讯和军事电子技术发展对磁性材料的高温磁性提出了越来越高的要求，研究高温环境下高效稳定工作的磁性材料具有重要意义. 本文结合第一性原理和蒙特卡洛方法，研究了Fe、Co比例和稀土元素（Gd、Tb、Dy）掺杂对FeCo晶体结构、磁交换常数和高温磁性的影响. 结果表明随着Co含量增加，合金晶体结构从体心立方向简单和面心立方转变，当Co含量为50%时，Fe-Co键长最短，最近邻磁交换常数从18.05 meV增加到30.03 meV，使FeCo的居里温度提高到1580 K，相比于Fe的居里温度增幅达到60%. 将稀土元素掺入FeCo体系后，发现3.125%含量Er、Dy、Tb的掺杂对FeCo居里温度分别有60K、45K和20K的提高，电子构型重构导致强的稀土元素与Fe和Co之间的交换作用是居里温度提升的主要原因. |
| 英文摘要
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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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