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Author:

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

Indexed by:

EI Scopus SCIE

Abstract:

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.

Keyword:

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

Author Community:

  • [ 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

Reprint Author's Address:

  • 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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Source :

JOURNAL OF MATERIALS RESEARCH

ISSN: 0884-2914

Year: 2018

Issue: 4

Volume: 33

Page: 495-506

2 . 7 0 0

JCR@2022

ESI Discipline: MATERIALS SCIENCE;

ESI HC Threshold:260

JCR Journal Grade:3

Cited Count:

WoS CC Cited Count: 22

SCOPUS Cited Count: 23

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 8

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