Citation: Shuang RAO, Chen-Sheng LIN, Zhang-Zhen HE, Guo-Liang CHAI. Density Functional Theory Study on the Complete Substitutions of Nd and Fe by Other Rare-earth and Transition-metal Elements in Nd₂Fe₁₄B Compound[J]. Chinese Journal of Structural Chemistry, ;2021, 40(1): 136-144. doi: 10.14102/j.cnki.0254–5861.2011–2790 shu

Density Functional Theory Study on the Complete Substitutions of Nd and Fe by Other Rare-earth and Transition-metal Elements in Nd₂Fe₁₄B Compound

a.
College of Chemistry, Fuzhou University, Fuzhou 350108, China
b.
State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences (CAS), Fuzhou 350002, China

Corresponding author: Guo-Liang CHAI, g.chai@fjirsm.ac.cn
Received Date: 28 February 2020
Accepted Date: 4 April 2020

Fund Project: the National Natural Science Foundation of China 21703248the Strategic Priority Research Program of the Chinese Academy of Sciences XDB20000000the STS program under cooperative agreement between Fujian Province and Chinese Academy of Sciences 2017T3004

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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.
- permanent magnet materials,
- Nd₂Fe₁₄B,
- density functional theory calculations
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沈阳化工大学材料科学与工程学院沈阳 110142

Density Functional Theory Study on the Complete Substitutions of Nd and Fe by Other Rare-earth and Transition-metal Elements in Nd2Fe14B Compound

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通讯作者: 陈斌, bchen63@163.com

Density Functional Theory Study on the Complete Substitutions of Nd and Fe by Other Rare-earth and Transition-metal Elements in Nd₂Fe₁₄B Compound