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author:

Chen Zu-Hua (Chen Zu-Hua.) [1] | Fang Yuan (Fang Yuan.) [2] | Wu Bo (Wu Bo.) [3] (Scholars:吴波) | Wu Yu-Feng (Wu Yu-Feng.) [4] | Fan Zhi-Yu (Fan Zhi-Yu.) [5] | Sa Bai-Sheng (Sa Bai-Sheng.) [6] (Scholars:萨百晟) | Zheng Fu-Nan (Zheng Fu-Nan.) [7] | Huang Jin-Tao (Huang Jin-Tao.) [8]

Indexed by:

SCIE PKU CSCD

Abstract:

Based on the crystal structure of spinel, we applied the thermodynamic ternary sublattices model to investigate the site occupancy ordering behaviors of Zn2+, Ni2+, Mn2+ and Fe3+ on the 8a and 16d sublattices in the ZnxMn1-x,Fe2O4 and NixMn1-xFe2O4 by combining thermodynamic calculations with first-principles calculations. Our results suggest that in the manganese ferrites, Mn2+ occupies the 8a sublattice completely, and Fe3+ occupies the 16d sublattice at room temperature, which belongs to a normal spinel. The site configuration is (Fe0.093+Mn0.912+) [Fe1.913+Mn0.092+]O-4, when the ferrite is subjected to the heat treatment of 1 273 K. When the temperature increases to 1 473 K, the site configuration is (Fe0.113+Mn0.892+)[Fe1.893+Mn0.112+]O-4, which agrees well with the available reliable experimental results. In the zinc ferrites, Zn2+ occupies the 8a sublattice completely, and Fe' completely occupies the 16d sublattice at room temperature. It also belongs to normal spinel, and the cations trend to exchange the site occupancy each other at higher temperature. In the Ni ferrites, all Ni2+ occupies the 16d sublattice, and the Fe3+ cations occupy both the 8a and the 16d sublattices, which agrees with the experimental results. It belongs to an inverse spinel. Then, the relationship between the occupancy behaviors and the composition, as well as the heat treatment temperature in the ZnxMn1-xFe2O4 and NixMn1-xFe2O4 were established based on theoretically predictions.

Keyword:

first-principles calculations Mn-Zn ferrites ordering behavior spinel thermodynamic model

Community:

  • [ 1 ] [Chen Zu-Hua]Fuzhou Univ, Coll Mat Sci & Technol, Fuzhou 350100, Peoples R China
  • [ 2 ] [Fang Yuan]Fuzhou Univ, Coll Mat Sci & Technol, Fuzhou 350100, Peoples R China
  • [ 3 ] [Wu Bo]Fuzhou Univ, Coll Mat Sci & Technol, Fuzhou 350100, Peoples R China
  • [ 4 ] [Wu Yu-Feng]Fuzhou Univ, Coll Mat Sci & Technol, Fuzhou 350100, Peoples R China
  • [ 5 ] [Fan Zhi-Yu]Fuzhou Univ, Coll Mat Sci & Technol, Fuzhou 350100, Peoples R China
  • [ 6 ] [Sa Bai-Sheng]Fuzhou Univ, Coll Mat Sci & Technol, Fuzhou 350100, Peoples R China
  • [ 7 ] [Zheng Fu-Nan]TDK Xiamen Co Ltd, Xiamen 361021, Peoples R China
  • [ 8 ] [Huang Jin-Tao]TDK Xiamen Co Ltd, Xiamen 361021, Peoples R China

Reprint 's Address:

  • 吴波

    [Wu Bo]Fuzhou Univ, Coll Mat Sci & Technol, Fuzhou 350100, Peoples R China

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Source :

CHINESE JOURNAL OF INORGANIC CHEMISTRY

ISSN: 1001-4861

CN: 32-1185/O6

Year: 2016

Issue: 3

Volume: 32

Page: 377-385

0 . 4 8 9

JCR@2016

0 . 8 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

ESI HC Threshold:235

JCR Journal Grade:4

CAS Journal Grade:4

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: 0

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