Stable geometries and magnetic properties in transition-metaldoped Sm_(5)Co_(19) permanent magnet alloys:Insights from DFT  

作　　者：Cheng Fang Zhi Yan Xu-Jin Zhang Jian-Hua Xiao Fang Wang Xiao-Hong Xu 

机构地区：[1]School of Chemistry and Materials Science of Shanxi Normal University&Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education,Taiyuan 030031,China [2]Research Institute of Materials Science,Shanxi Key Laboratory of Advanced Magnetic Materials and Devices,Shanxi Normal University,Taiyuan 030031,China

出　　处：《Science China(Physics,Mechanics & Astronomy)》2025年第4期219-227,共9页中国科学:物理学、力学、天文学(英文版)

基　　金：supported by the National Key R&D Program of China(Grant No.2022YFB3505301);the Key R&D Program of Shanxi Province(Grant No.202302050201014);the National Natural Science Foundation of China(Grant No.12304148);the Natural Science Basic Research Program of Shanxi Province(Grant No.202203021222219);the China Postdoctoral Science Foundation(Grant No.2023M731452)。

摘　　要：Sm_(5)Co_(19) permanent magnet alloy holds significant potential for applications due to its ultra-high intrinsic coercivity,low temperature coefficient of coercivity and high Curie temperature.However,its metastable nature poses challenges for experimental synthesis.Here we propose to use transition metal doping to effectively improve the structural stability and comprehensive magnetic properties of Sm_(5)Co_(19) based on first-principles calculations.We find that Sc,Ti,V,Cr,Mn,and Zr preferentially occupy the Sm-6c2 site,while Fe,Ni,Cu,and Zn preferentially occupy the Co-6c2,Co-18h1,Co-18h2,and Co-18h2 site,respectively.Additionally,doping elements at their optimal sites significantly enhance the structural stability of the doped system.Whether substituting Sm or Co sites,doping with Cr,Mn,and Fe significantly increases the total magnetic moment of the Sm_5Co_(19) system.Within the number of doping atoms range from 0 to 12,doping with Cr,Mn,and Fe enhances both the structural stability and the total magnetic moment of the Sm_(5)Co_(19) system,further confirming the significant impact of atomic site occupation on the performance of the doped system.This study presents a feasible approach for enhancing the structural stability of Sm_(5)Co_(19) permanent magnets and offers valuable theoretical guidance for the development of highperformance Sm-Co based permanent magnet materials.

关 键 词：element doping structural stability magnetic properties first-principles calculation Sm5Co19permanent magnet alloys 

分 类 号：O469[理学—凝聚态物理]