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作者:

Sun, Shuting (Sun, Shuting.) | Fu, Hanguang (Fu, Hanguang.) (学者:符寒光) | Lin, Jian (Lin, Jian.) | Guo, Gencai (Guo, Gencai.) | Lei, Yongping (Lei, Yongping.) (学者:雷永平) | Wang, Ruzhi (Wang, Ruzhi.) (学者:王如志)

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EI Scopus SCIE

摘要:

First principles was carried out studying the properties of (Ti, Nb)C compounds based on density functional theory. The integration of mechanical behavior, electronic structures, and thermodynamic properties can be optimized by mediating the concentration of the titanium alloying element. The results revealed that these transition metal compounds were stable with the negative formation energy. Nb0.5Ti0.5C (29.15 GPa) demonstrated the largest hardness characterized by moduli (B, G) because of the stable shell configuration. NbC exhibited the strongest anisotropy from the universal anisotropic index (A(U)) and three-dimensional surface contours. TixNb1-xC compounds displayed relatively strong stress responses along the [001], [110], and [111] directions. Due to the weakening p-d bonding, the ideal tensile strength gradually decreased with the increasing titanium concentration. The electronic structures revealed that the bonding characteristics of the (Ti, Nb)C compounds were a mixture of metallic and covalent bonds. On the other hand, NbC and TiC exhibited a minimum (740.55 K) and maximum (919.29 K) Debye temperature, indicating the stronger metalic bonds of NbC and covalent bonds of TiC.

关键词:

electronic structures first principles mechanical properties thermodynamic properties (Ti, Nb)C compounds

作者机构:

  • [ 1 ] [Sun, Shuting]Beijing Univ Technol, Sch Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 2 ] [Fu, Hanguang]Beijing Univ Technol, Sch Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 3 ] [Lin, Jian]Beijing Univ Technol, Sch Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 4 ] [Guo, Gencai]Beijing Univ Technol, Sch Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 5 ] [Lei, Yongping]Beijing Univ Technol, Sch Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 6 ] [Wang, Ruzhi]Beijing Univ Technol, Sch Mat Sci & Engn, Beijing 100124, Peoples R China

通讯作者信息:

  • 符寒光 王如志

    [Fu, Hanguang]Beijing Univ Technol, Sch Mat Sci & Engn, Beijing 100124, Peoples R China;;[Wang, Ruzhi]Beijing Univ Technol, Sch Mat Sci & Engn, Beijing 100124, Peoples R China

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来源 :

JOURNAL OF MATERIALS RESEARCH

ISSN: 0884-2914

年份: 2018

期: 4

卷: 33

页码: 495-506

2 . 7 0 0

JCR@2022

ESI学科: MATERIALS SCIENCE;

ESI高被引阀值:131

JCR分区:3

被引次数:

WoS核心集被引频次: 18

SCOPUS被引频次: 18

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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