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作者:

Ren, Yuan (Ren, Yuan.) | Zhang, Chao (Zhang, Chao.) | Liu, Xuejie (Liu, Xuejie.) | Bian, Zhiqian (Bian, Zhiqian.) | Yin, Yongjie (Yin, Yongjie.)

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摘要:

The elastic properties and electronic structure of the solid solution of CeO2-M (M = Ti, Zr, Hf, V, Nb, Ta) are studied using first principle methods based on density functional theory (DFT). The investigation shows that the elastic constants (B, G, E, C-11 and C-12) of the solid solution structure of the CeO2-M system have increased, resulting in improved mechanical properties, particularly for CeO2-Zr. The elastic constant C-44 in CeO2-Ti and CeO2-V shows a marked reduction. The elastic modulus of CeO2-Nb significantly increased, and its anisotropy is not significantly different from CeO2. By calculating the energy band and density of states, it is shown that CeO2 is an insulator, and there are two band gaps. For transition metal solid solutions, the lattice constant of the CeO2-M system decreases, and the second band gap disappears because the Ce atomic contribution reduces, and there is overlap of the 4f and 5d orbital energies. The valence and conduction bands of the CeO2-M system (Ti, Zr, Hf) were found to shift slightly, with the band gaps reducing to 2.03 eV, 2.477 eV, and 2.44 eV respectively. The band structure of the CeO2-M system (V, Nb, Ta) as a whole moves down, and the second band gap disappears. For bands near the Fermi level, the band gaps are 1.37 eV, 2.51 eV, and 2.73 eV respectively. (C) 2014 Elsevier B.V. All rights reserved.

关键词:

CeO2 Elastic properties Electronic structure Solid solution

作者机构:

  • [ 1 ] [Ren, Yuan]Inner Mongolia Univ Sci & Technol, Sch Mech Engn, Baotou 014010, Inner Mongolia, Peoples R China
  • [ 2 ] [Zhang, Chao]Inner Mongolia Univ Sci & Technol, Sch Mech Engn, Baotou 014010, Inner Mongolia, Peoples R China
  • [ 3 ] [Liu, Xuejie]Inner Mongolia Univ Sci & Technol, Sch Mech Engn, Baotou 014010, Inner Mongolia, Peoples R China
  • [ 4 ] [Bian, Zhiqian]Inner Mongolia Univ Sci & Technol, Sch Mech Engn, Baotou 014010, Inner Mongolia, Peoples R China
  • [ 5 ] [Yin, Yongjie]Inner Mongolia Univ Sci & Technol, Sch Mech Engn, Baotou 014010, Inner Mongolia, Peoples R China
  • [ 6 ] [Liu, Xuejie]Beijing Univ Technol, Gengdan Inst, Beijing 101301, Peoples R China

通讯作者信息:

  • [Ren, Yuan]Arding Str 7, Baotou 014010, Inner Mongolia, Peoples R China

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来源 :

COMPUTATIONAL MATERIALS SCIENCE

ISSN: 0927-0256

年份: 2015

卷: 98

页码: 459-465

3 . 3 0 0

JCR@2022

ESI学科: MATERIALS SCIENCE;

ESI高被引阀值:224

JCR分区:2

中科院分区:3

被引次数:

WoS核心集被引频次: 9

SCOPUS被引频次: 9

ESI高被引论文在榜: 0 展开所有

万方被引频次:

中文被引频次:

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