Density Functional Theory Study on the Complete Substitutions of Nd and Fe by Other Rare-earth and T

• 作 者: RAO Shuang LIN Chen-Sheng HE Zhang-Zhen CHAI Guo-Liang
• 机 构: College of Chemistry,Fuzhou University,Fuzhou 350108,China;State Key Laboratory of Structural Chemis
• 出 处: 结构化学
• 发表日期: 2021年1期
• 关键词: permanent magnet materials Nd2Fe14B density functional theory calculations

To search for proper alternatives to improve the magnetic properties of Nd2Fe14B,using first-principles density functional theory calculations we have systematically studied the R2M14B(R = lanthanides from La to Lu;M = Mn,Fe,Co,and Ni)compounds with the isomorphic structure of Nd2Fe14B.The results show that for rare-earth elements,Pr is the most suitable choice for considering as an alternative of Nd.As for the substitution of Fe in Nd2Fe14B 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.