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author:

Rao Shuang (Rao Shuang.) [1] | Lin Chen-Sheng (Lin Chen-Sheng.) [2] | He Zhang-Zhen (He Zhang-Zhen.) [3] | Chai Guo-Liang (Chai Guo-Liang.) [4]

Indexed by:

SCIE CSCD

Abstract:

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.

Keyword:

density functional theory calculations Nd2Fe14B permanent magnet materials

Community:

  • [ 1 ] [Rao Shuang]Fuzhou Univ, Coll Chem, Fuzhou 350108, Peoples R China
  • [ 2 ] [Rao Shuang]Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China
  • [ 3 ] [Lin Chen-Sheng]Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China
  • [ 4 ] [He Zhang-Zhen]Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China
  • [ 5 ] [Chai Guo-Liang]Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China

Reprint 's Address:

  • [Chai Guo-Liang]Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China

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Source :

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY

ISSN: 0254-5861

CN: 35-1112/TQ

Year: 2021

Issue: 1

Volume: 40

Page: 136-144

0 . 8 4 7

JCR@2021

5 . 9 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

ESI HC Threshold:117

JCR Journal Grade:4

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 7

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