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

Figures(5)

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
1. [1]
  Sagawa, M.; Yamamoto, H.; Fujimura, S.; Matsuura, Y. Nd-Fe-B permanent magnet materials. Jpn. J. Appl. Phys. 1987, 26, 785–800.
2. [2]
  Pan, S. Rare Earth Permanent-Magnet Alloys' High Temperature Phase Transformation. Springer, Berlin Heidelberg 2013, p129–150.
3. [3]
  Honshima, M.; Ohashi, K. High-energy NdFeB magnets and their applications. J. Mater. Eng. Perform. 1994, 3, 218–222. doi: 10.1007/BF02645846
4. [4]
  Zhou, X.; Tian, Y. L.; Yu, H. Y.; Zhang, H.; Zhong, X. C.; Liu, Z. W. Synthesis of hard magnetic NdFeB composite particles by recycling the waste using microwave assisted auto-combustion and reduction method. Waste. Manage. 2019, 87, 645–651. doi: 10.1016/j.wasman.2019.02.050
5. [5]
  Du, X.; Graedel, T. E. Global rare earth in-use stocks in NdFeB permanent magnets. J. Ind. Ecol. 2011, 15, 836–843. doi: 10.1111/j.1530-9290.2011.00362.x
6. [6]
  Abache, C.; Oesterreicher, H. Structural and magnetic properties of R₂Fe_14–xT_xB (R = Nd, Y; T = Cr, Mn, Co, Ni, Al). J. Appl. Phys. 1986, 60, 1114–1117. doi: 10.1063/1.337353
7. [7]
  Bolzoni, F.; Leccabue, F.; Moze, O.; Pareti, L.; Solzi, M. Magnetocrystalline anisotropy of Ni and Mn substituted Nd₂Fe₁₄B compounds. J. Magn. Magn. Mater. 1987, 67, 373–377. doi: 10.1016/0304-8853(87)90197-1
8. [8]
  Doi, M.; Matsui, M. Substitution effect of Fe sites in Nd₂Fe₁₄B. IEEE Translat. J. Magn. Jpn. 1992, 7, 38–44. doi: 10.1109/TJMJ.1992.4565324
9. [9]
  Kappel, W.; Burzo, E.; Pop, V. Magnetic properties of Nd₂Fe_14-xM_xC compounds. J. Magn. Magn. Mater. 1996, 157–158, 35–36.
10. [10]
  Alam, A.; Khan, M.; McCallum, R. W.; Johnson, D. D. Site-preference and valency for rare-earth sites in (R-Ce)₂Fe₁₄B magnets. Appl. Phys. Lett. 2013, 102, 042402–4. doi: 10.1063/1.4789527
11. [11]
  Liu, X. B.; Liu, J. P.; Zhang, Q.; Altounian, Z. The Fe substitution in Nd₂(Fe, M)₁₄B (M= Si, Ge and Sn): a first-principles study. Comput. Mater. Sci. 2014, 85, 186–192. doi: 10.1016/j.commatsci.2013.12.050
12. [12]
  Dong, G.; Sui, Y.; Qian, P.; Wu, Y.; Guo, L. Experimental and theoretical studies on site preference of Ti in Nd₂(Fe, Ti)₁₄B. J. Magn. Magn. Mater. 2015, 379, 108–111. doi: 10.1016/j.jmmm.2014.12.029
13. [13]
  Yang, F.; Guo, L.; Sui, Y.; Qian, P.; Guo, Z.; Li, P. Effect of Nb on magnetic properties, microstructures, and site preference in Nd–Fe–B nanograin single-phase alloy. J. Supercond. Nov. Magn. 2016, 29, 2591–2597. doi: 10.1007/s10948-016-3528-9
14. [14]
  Khan, I.; Hong, J. Site preferences for La and Pr in Nd₂Fe₁₄B permanent magnet: a first principles study. J. Korean Phys. Soc. 2016, 69, 1564–1570. doi: 10.3938/jkps.69.1564
15. [15]
  Kresse, G.; Furthmuller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 1996, 6, 15–50. doi: 10.1016/0927-0256(96)00008-0
16. [16]
  Kresse, G.; Furthmuller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 1996, 54, 11169–11186. doi: 10.1103/PhysRevB.54.11169
17. [17]
  Kresse, G.; Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 1999, 59, 1758–1775.
18. [18]
  Drebov, N.; Martinez-Limia, A.; Kunz, L.; Gola, A.; Shigematsu, T.; Eckl, T.; Gumbsch, P.; Elsässer, C. Ab initio screening methodology applied to the search for new permanent magnetic materials. New. J. Phys. 2013, 15, 125023–24. doi: 10.1088/1367-2630/15/12/125023
19. [19]
  Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77, 3865–3868. doi: 10.1103/PhysRevLett.77.3865
20. [20]
  Monkhorst, H. J.; Pack, J. D. Special points for Brillouin-zone integrations. Phys. Rev. B 1976, 13, 5188–5192. doi: 10.1103/PhysRevB.13.5188
21. [21]
  Sinnema, S.; Radwanski, R. J.; Franse, J. J. M.; de Mooij, D.; Buschow, K. Magnetic properties of ternary rare-earth compounds of the type R₂Fe₁₄B. J. Magn. Magn. Mater. 1984, 44, 333–341. doi: 10.1016/0304-8853(84)90261-0
22. [22]
  Ashcroft, N. W.; Mermin, N. D. Solid State Physics. Saunders College, Philadelphia 1976, p166–404.
23. [23]
  Söderlind, P.; Turchi, P. E. A.; Landa, A.; Lordi, V. Ground-state properties of rare-earth metals: an evaluation of density-functional theory. J. Phys. Condens. Matter. 2014, 26, 416001–8. doi: 10.1088/0953-8984/26/41/416001
24. [24]
  Herbst, J. F. R₂Fe₁₄B materials: intrinsic properties and technological aspects. Rev. Mod. Phys. 1991, 63, 819–898. doi: 10.1103/RevModPhys.63.819
25. [25]
  Miyake, T.; Akai, H. Quantum theory of rare-earth magnets. J. Phys. Soc. Jpn. 2018, 87, 041009–10. doi: 10.7566/JPSJ.87.041009
26. [26]
  Harashima, Y.; Terakura, K.; Kino, H.; Ishibashi, S.; Miyake, T. Nitrogen as the best interstitial dopant among X = B, C, N, O, and F for strong permanent magnet NdFe₁₁Ti_X: first-principles study. Phys. Rev. B 2015, 92, 184426–13. doi: 10.1103/PhysRevB.92.184426
27. [27]
  Tatetsu, Y.; Harashima, Y.; Miyake, T.; Gohda, Y. Role of typical elements in Nd₂Fe₁₄X (X = B, C, N, O, F). Phys. Rev. Mater. 2018, 2, 074410–9. doi: 10.1103/PhysRevMaterials.2.074410
28. [28]
  Harashima, Y.; Fukazawa. T.; Kino, H.; Miyake, T. Effect of R-site substitution and the pressure on stability of RFe₁₂: a first-principles study. J. Appl. Phys. 2018, 124, 163902–6. doi: 10.1063/1.5050057
29. [29]
  Givord, D.; Li, H. S.; De La Bâthie, R. P. Magnetic properties of Y₂Fe₁₄B and Nd₂Fe₁₄B single crystals. Solid State Commun. 1984, 51, 857–860. doi: 10.1016/0038-1098(84)91087-1
30. [30]
  Hughes, I. D.; Däne, M.; Ernst, A.; Hergert, W.; Lüders, W.; Poulter, J.; Staunton, J. B.; Svane, A.; Szotek, Z.; Temmerman, W. M. Lanthanide contraction and magnetism in the heavy rare earth elements. Nature 2007, 446, 650–653. doi: 10.1038/nature05668
31. [31]
  Wang, J.; Liang, L.; Zhang, L. T.; Yano, M.; Terashima, K.; Kada, H.; Kato, S.; Kadono, T.; Imada, S.; Nakamura, T.; Hirano, S. Mixed-valence state of Ce and its individual atomic moments in Ce₂Fe₁₄B studied by soft X-ray magnetic circular dichroism. Intermetallics 2016, 69, 42–46. doi: 10.1016/j.intermet.2015.10.009
32. [32]
  Li, Y. Y.; Cheng, W. D.; Zhang, H.; Lin, C. S.; Zhang, W. L.; Geng, L.; Chai, G. L.; Luo, Z. Z.; He, Z. Z. A series of novel rare-earth bismuth tungstate compounds LnBiW₂O₉ (Ln = Ce, Sm, Eu, Er): synthesis, crystal structure, optical and electronic properties. Dalton Trans. 2011, 40, 7357–7364. doi: 10.1039/c1dt10460h
33. [33]
  Givord, D.; Li, H. S.; Tasset, F. Polarized neutron study of the compounds Y₂Fe₁₄B and Nd₂Fe₁₄B. J. Appl. Phys. 1985, 57, 4100–4102. doi: 10.1063/1.334631
34. [34]
  Herbst, J. F.; Yelon, W. B. Crystal and magnetic structure of Ce₂Fe₁₄B and Lu₂Fe₁₄B. J. Magn. Magn. Mater. 1986, 54, 570–572.
35. [35]
  Sagawa, M.; Fujimura, S.; Yamamoto, H.; Matsuura, Y.; Hiraga, K. Permanent magnet materials based on the rare earth-iron-boron tetragonal compounds. IEEE Trans. Magn. 1984, 20, 1584–1589. doi: 10.1109/TMAG.1984.1063214
36. [36]
  Yang, Y. C.; Zhang, X. D.; Kong, L. S.; Pan, Q.; Hou, Y. T.; Huang, S.; Yang, L.; Ge, S. L. Structural and magnetic properties of nitride compounds of the type R₂Fe₁₇N_x, R₂Fe₁₄BN_x and RTiFe₁₁N_x. J. Less Common. Met. 1991, 170, 37–44. doi: 10.1016/0022-5088(91)90048-9
37. [37]
  Hirosawa, S.; Matsuura, Y.; Yamamoto, H.; Fujimura, S.; Sagawa, M.; Yamauchi, H. Magnetization and magnetic anisotropy of R₂Fe₁₄B measured on single crystals. J. Appl. Phys. 1986, 59, 873–879. doi: 10.1063/1.336611
38. [38]
  Buschow, K. H. J.; De Mooij, D. B.; Daams, J. L. C. Phase relationships, magnetic and crystallographic properties of NdFeB alloys. J. Less Common. Met. 1986, 115, 357–366. doi: 10.1016/0022-5088(86)90159-1
39. [39]
  Sagawa, M. Structure and magnetic properties of Nd-Fe-B permanent magnet materials. IEEE Translat. J. Magn. Jpn. 1985, 1, 62–65. doi: 10.1109/TJMJ.1985.4548452
40. [40]
  Oesterreicher, H.; Spada. F.; Abache, C. Anisotropic and high magnetization rare earth transition metal compounds containing metalloids. Mater. Res. Bull. 1984, 19, 1069–1076. doi: 10.1016/0025-5408(84)90222-8
41. [41]
  Temmerman, W. M.; Petit, L.; Svane, A.; Szotek, Z.; Luders, M.; Strange, P.; Staunton, J.; Hughes, I.; Gyorffy, B. The Dual, Localized or Band-like, Character of the 4f-States, in: Handbook on the Physics Chemistry of Rare Earths Volume 39. Elsevier 2009, p1–112.
1. [1]
  Xu Huang , Kai-Yin Wu , Chao Su , Lei Yang , Bei-Bei Xiao . Metal-organic framework Cu-BTC for overall water splitting: A density functional theory study. Chinese Chemical Letters, 2025, 36(4): 109720-. doi: 10.1016/j.cclet.2024.109720
2. [2]
  Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
3. [3]
  Gaojie Zhu , Zhen Yang , Shijun Li , Weihua Zhu , Rui Cao , Junlong Zhang , Jianzhang Zhao , Jonathan L. Sessler , Xunjin Zhu , Jianxin Song , Yongshu Xie , Jianzhuang Jiang . The 2^nd Asian Conference on Porphyrins, Phthalocyanines and Related Materials. Chinese Chemical Letters, 2024, 35(7): 109535-. doi: 10.1016/j.cclet.2024.109535
4. [4]
  Shaohua Zhang , Liyao Liu , Yingqiao Ma , Chong-an Di . Advances in theoretical calculations of organic thermoelectric materials. Chinese Chemical Letters, 2024, 35(8): 109749-. doi: 10.1016/j.cclet.2024.109749
5. [5]
  Lumin Zheng , Ying Bai , Chuan Wu . Multi-electron reaction and fast Al ion diffusion of δ-MnO₂ cathode materials in rechargeable aluminum batteries via first-principle calculations. Chinese Chemical Letters, 2024, 35(4): 108589-. doi: 10.1016/j.cclet.2023.108589
6. [6]
  Xinyu Ren , Hong Liu , Jingang Wang , Jiayuan Yu . Electrospinning-derived functional carbon-based materials for energy conversion and storage. Chinese Chemical Letters, 2024, 35(6): 109282-. doi: 10.1016/j.cclet.2023.109282
7. [7]
  Huyi Yu , Renshu Huang , Qian Liu , Xingfa Chen , Tianqi Yu , Haiquan Wang , Xincheng Liang , Shibin Yin . Te-doped Fe3O4 flower enabling low overpotential cycling of Li-CO2 batteries at high current density. Chinese Journal of Structural Chemistry, 2024, 43(3): 100253-100253. doi: 10.1016/j.cjsc.2024.100253
8. [8]
  Xiaoxue Li , Hongwei Zhou , Rongrong Qian , Xu Zhang , Lei Yu . A concise synthesis of Se/Fe materials for catalytic oxidation reactions of anthracene and polyene. Chinese Chemical Letters, 2025, 36(3): 110036-. doi: 10.1016/j.cclet.2024.110036
9. [9]
  Tianze Wang , Junyi Ren , Dongxiang Zhang , Huan Wang , Jianjun Du , Xin-Dong Jiang , Guiling Wang . Development of functional dye with redshifted absorption based on Knoevenagel condensation at 1-site in phenyl[b]-fused BODIPY. Chinese Chemical Letters, 2024, 35(6): 108862-. doi: 10.1016/j.cclet.2023.108862
10. [10]
  Longsheng Zhan , Yuchao Wang , Mengjie Liu , Xin Zhao , Danni Deng , Xinran Zheng , Jiabi Jiang , Xiang Xiong , Yongpeng Lei . BiVO₄ as a precatalyst for CO₂ electroreduction to formate at large current density. Chinese Chemical Letters, 2025, 36(3): 109695-. doi: 10.1016/j.cclet.2024.109695
11. [11]
  Renshu Huang , Jinli Chen , Xingfa Chen , Tianqi Yu , Huyi Yu , Kaien Li , Bin Li , Shibin Yin . Synergized oxygen vacancies with Mn2O3@CeO2 heterojunction as high current density catalysts for Li–O2 batteries. Chinese Journal of Structural Chemistry, 2023, 42(11): 100171-100171. doi: 10.1016/j.cjsc.2023.100171
12. [12]
  Xin Li , Wanting Fu , Ruiqing Guan , Yue Yuan , Qinmei Zhong , Gang Yao , Sheng-Tao Yang , Liandong Jing , Song Bai . Nucleophiles promotes the decomposition of electrophilic functional groups of tetracycline in ZVI/H₂O₂ system: Efficiency and mechanism. Chinese Chemical Letters, 2024, 35(10): 109625-. doi: 10.1016/j.cclet.2024.109625
13. [13]
  Yuan CONG , Yunhao WANG , Wanping LI , Zhicheng ZHANG , Shuo LIU , Huiyuan GUO , Hongyu YUAN , Zhiping ZHOU . Construction and photocatalytic properties toward rhodamine B of CdS/Fe₃O₄ heterojunction. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2241-2249. doi: 10.11862/CJIC.20240219
14. [14]
  Qinwen Zheng , Xin Liu , Lintao Tian , Yi Zhou , Libing Liao , Guocheng Lv . Mechanism of Fenton catalytic degradation of Rhodamine B induced by microwave and Fe₃O₄. Chinese Chemical Letters, 2025, 36(4): 109771-. doi: 10.1016/j.cclet.2024.109771
15. [15]
  Zixuan Zhu , Xianjin Shi , Yongfang Rao , Yu Huang . Recent progress of MgO-based materials in CO₂ adsorption and conversion: Modification methods, reaction condition, and CO₂ hydrogenation. Chinese Chemical Letters, 2024, 35(5): 108954-. doi: 10.1016/j.cclet.2023.108954
16. [16]
  Shuyan ZHAO . Field-induced Co^Ⅱ single-ion magnet with pentagonal bipyramidal configuration. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1583-1591. doi: 10.11862/CJIC.20240231
17. [17]
  Zhao-Bo Hu , Ling-Ao Gui , Long-He Li , Tong-Tong Xiao , Adam T. Hand , Pagnareach Tin , Mykhaylo Ozerov , Yan Peng , Zhongwen Ouyang , Zhenxing Wang , Zi-Ling Xue , You Song . Co^Ⅱ single-ion magnet and its multi-dimensional aggregations: Influence of the structural rigidity on magnetic relaxation process. Chinese Chemical Letters, 2025, 36(2): 109600-. doi: 10.1016/j.cclet.2024.109600
18. [18]
  Yinling HOU , Jia JI , Hong YU , Xiaoyun BIAN , Xiaofen GUAN , Jing QIU , Shuyi REN , Ming FANG . A rhombic Dy₄-based complex showing remarkable single-molecule magnet behavior. Chinese Journal of Inorganic Chemistry, 2025, 41(3): 605-612. doi: 10.11862/CJIC.20240251
19. [19]
  Mianying Huang , Zhiguang Xu , Xiaoming Lin . Mechanistic analysis of Co2VO4/X (X = Ni, C) heterostructures as anode materials of lithium-ion batteries. Chinese Journal of Structural Chemistry, 2024, 43(7): 100309-100309. doi: 10.1016/j.cjsc.2024.100309
20. [20]
  Bingwei Wang , Yihong Ding , Xiao Tian . Benchmarking model chemistry composite calculations for vertical ionization potential of molecular systems. Chinese Chemical Letters, 2025, 36(2): 109721-. doi: 10.1016/j.cclet.2024.109721

Get Citation

PDF

XML

Metrics

PDF Downloads(5)
Abstract views(432)
HTML views(6)

通讯作者: 陈斌, bchen63@163.com

1.
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

Metrics

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