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作者:

Lu, Hao (Lu, Hao.) | Zhao, Chong (Zhao, Chong.) | Wang, Haibin (Wang, Haibin.) | Liu, Xuemei (Liu, Xuemei.) | Yu, Rong (Yu, Rong.) | Song, Xiaoyan (Song, Xiaoyan.) (学者:宋晓艳)

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摘要:

There is intensive searching for superhard materials in both theoretical and experimental studies. Refractory and transition metal carbides are typical materials with high hardness. In this study, first-principles calculations were performed first to analyze the electronic structures and mechanical properties of the tungsten-carbide-based compounds. The results indicated that tungsten carbide could be hardened by alloying elements with high work functions to tailor the Fermi level and electron density. Guided by the calculations, a new type of tungsten carbide alloyed with Re was synthesized. The Young's modulus and hardness of the Re-alloyed tungsten carbide are increased by 31% and 44%, respectively, as compared with those of tungsten carbide. This study provides a new methodology to design superhard materials on a feasible electronic base using work function as a simple guiding parameter.

关键词:

first-principles calculation tungsten carbide electronic structure work function

作者机构:

  • [ 1 ] [Lu, Hao]Beijing Univ Technol, Educ Minist China, Key Lab Adv Funct Mat, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 2 ] [Zhao, Chong]Beijing Univ Technol, Educ Minist China, Key Lab Adv Funct Mat, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 3 ] [Wang, Haibin]Beijing Univ Technol, Educ Minist China, Key Lab Adv Funct Mat, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 4 ] [Liu, Xuemei]Beijing Univ Technol, Educ Minist China, Key Lab Adv Funct Mat, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 5 ] [Song, Xiaoyan]Beijing Univ Technol, Educ Minist China, Key Lab Adv Funct Mat, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 6 ] [Yu, Rong]Tsinghua Univ, Natl Ctr Electron Microscopy Beijing, Sch Mat Sci & Engn, Beijing 100084, Peoples R China

通讯作者信息:

  • 宋晓艳

    [Song, Xiaoyan]Beijing Univ Technol, Educ Minist China, Key Lab Adv Funct Mat, Coll Mat Sci & Engn, Beijing 100124, Peoples R China

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来源 :

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS

年份: 2019

卷: 75

页码: 994-1002

1 . 9 0 0

JCR@2022

ESI学科: CHEMISTRY;

ESI高被引阀值:166

JCR分区:3

被引次数:

WoS核心集被引频次: 4

SCOPUS被引频次: 6

ESI高被引论文在榜: 0 展开所有

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