Density Functional Theory Study on the Complete Substitutions of Nd and Fe by Other Rare-earth and Transition-metal Elements in Nd_(2)Fe_(14)B Compound

作     者：RAO Shuang LIN Chen-Sheng HE Zhang-Zhen CHAI Guo-Liang 饶霜;林晨升;何长振;柴国良

作者机构：College of ChemistryFuzhou UniversityFuzhou 350108China State Key Laboratory of Structural ChemistryFujian Institute of Research on the Structure of MatterChinese Academy of Sciences(CAS)Fuzhou 350002China 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2021年第40卷第1期

页      面：136-144,5页

核心收录：

学科分类：08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：supported by the National Natural Science Foundation of China(No.21703248) the Strategic Priority Research Program of the Chinese Academy of Sciences(No.XDB20000000) the STS program under cooperative agreement between Fujian Province and Chinese Academy of Sciences(No 2017T3004) 

主　　题：permanent magnet materials Nd_(2)Fe_(14)B density functional theory calculations 

摘      要：To search for proper alternatives to improve the magnetic properties of Nd_(2)Fe_(14)B,using first-principles density functional theory calculations we have systematically studied the R_(2)M_(14)B(R=lanthanides from La to Lu;M=Mn,Fe,Co,and Ni)compounds with the isomorphic structure of Nd_(2)Fe_(14)*** results show that for rare-earth elements,Pr is the most suitable choice for considering as an alternative of *** for the substitution of Fe in Nd_(2)Fe_(14) B by other transition-metal elements,Co is much more suitable than Mn and Ni because the latter two result in too significant reduction of the magnetic moment.