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 calculation of FeCoRE magnetic exchange constant and study on the mechanism of Curie temperature increase

作　　者：李志伟[1,2] 朱颖丽 罗港涛 陈平安[1,2] 李享成[1,2] LI Zhi-Wei;ZHU Ying-Li;LUO Gang-Tao;CHEN Ping-An;LI Xiang-Cheng(The State Key Laboratory of Refractories and Metallurgy,Wuhan University of Science and Technology,Wuhan 430081,China;Key Laboratory of High Temperature Electromagnetic Materials and Structure of MOE,Wuhan University of Science and Technology,Wuhan 430081,China)

机构地区：[1]武汉科技大学省部共建耐火材料与冶金国家重点实验室,武汉430081 [2]武汉科技大学高温电磁材料与结构教育部重点实验室,武汉430081

出　　处：《原子与分子物理学报》2025年第4期156-162,共7页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(51972242,52304410);湖北省重大项目(2023BAA003);武汉科技大学“十四五”湖北省优势特色学科(群)项目(2023A0504)。

摘　　要：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)掺杂对合金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的掺杂对合金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.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 the crystal structure,magnetic exchange constant and high-temperature magnetism of FeCo alloys are investigated by combining the first nature principle and Monte Carlo method.The results show that the crystal structure of the alloy changes from body-centered cubic to simple and face-centered cubic with the increase of Co content.When the Co content is 50%,the Fe-Co bond length is the shortest,and the nearest-neighbor magnetic exchange constant is increased from 18.05 meV to 30.03 meV,which increases the Curie temperature of FeCo to 1580 K,and results in 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% Er,Dy,and Tb content increases the Curie temperature of FeCo by 60 K,45 K,and 20 K,respectively,and the electronic configuration reconstruction leads to a strong exchange between rare earth elements and Fe and Co,which is the main reason for the Curie temperature increase.

关 键 词：高温磁性 第一性原理 蒙特卡洛 磁交换常数 

分 类 号：O482.54[一般工业技术—材料科学与工程]