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author:

Song, Wuyang (Song, Wuyang.) [1] | Lu, Youjun (Lu, Youjun.) [2] | Wang, Chuyun (Wang, Chuyun.) [3] | Xu, Jiahao (Xu, Jiahao.) [4] | Liu, Xiang (Liu, Xiang.) [5] | Ma, Bo (Ma, Bo.) [6] | Wang, Yanmin (Wang, Yanmin.) [7] | Wu, Bo (Wu, Bo.) [8] (Scholars:吴波)

Indexed by:

EI Scopus SCIE

Abstract:

The cell structures and mechanical properties (i.e., hardness, Young 's modulus, shear modulus, and Poisson 's ratio) of (Hf 0.2 Zr 0.2 Ti 0.2 Nb 0.2 Ta 0.2 )C (HEC) and (Hf 0.2 Zr 0.2 Ti 0.2 Nb 0.2 Ta 0.2 )N (HEN) high-entropy ceramics were simulated by special quasi-random structure (SQS) and general random structure (GRS) with atomic occupation preference based on the first-principles density functional theory. The results show that compared to SQS, the cell structure constructed by GRS is more realistic, which is verified via scanning electron microscopy, high resolution transmission electron microscopy and energy dispersive spectroscopy. The mechanical properties simulated by GRS were also determined by microhardness and dynamic elastic modulus testers. The hardness, Young 's modulus ,shear modulus and Poisson 's ratio predicted by GRS are 23.07 GPa, 449.71 GPa, 183.28 and 0.227 for HEC and 22.96 GPa, 413.71 GPa, 162.47 and 0.241 for HEN, which are in a reasonable agreement with the measured results (i.e., 22.05 +/- 0.32 GPa, 433 +/- 12 GPa, 172 +/- 18 GPa, 0.21 for HEC and 22.12 +/- 0.13 GPa, 372 +/- 23 GPa, 158 +/- 11 GPa, 0.23 for HEN). This work can provide a promising reference for preparing high-entropy non-oxide ceramics via the prediction.

Keyword:

Atomic site occupation High-entropy ceramics Materials computation Mechanical property

Community:

  • [ 1 ] [Song, Wuyang]North Minzu Univ, Sch Mat Sci & Engn, Yinchuan 750021, Peoples R China
  • [ 2 ] [Lu, Youjun]North Minzu Univ, Sch Mat Sci & Engn, Yinchuan 750021, Peoples R China
  • [ 3 ] [Wang, Chuyun]North Minzu Univ, Sch Mat Sci & Engn, Yinchuan 750021, Peoples R China
  • [ 4 ] [Xu, Jiahao]North Minzu Univ, Sch Mat Sci & Engn, Yinchuan 750021, Peoples R China
  • [ 5 ] [Liu, Xiang]North Minzu Univ, Sch Mat Sci & Engn, Yinchuan 750021, Peoples R China
  • [ 6 ] [Ma, Bo]North Minzu Univ, Sch Mat Sci & Engn, Yinchuan 750021, Peoples R China
  • [ 7 ] [Wang, Yanmin]North Minzu Univ, Sch Mat Sci & Engn, Yinchuan 750021, Peoples R China
  • [ 8 ] [Lu, Youjun]Natl & Local Joint Engn Res Ctr Adv Carbon Based C, Yinchuan 750021, Peoples R China
  • [ 9 ] [Ma, Bo]Natl & Local Joint Engn Res Ctr Adv Carbon Based C, Yinchuan 750021, Peoples R China
  • [ 10 ] [Wang, Yanmin]South China Univ Technol, Coll Mat Sci & Engn, Guangzhou 510641, Peoples R China
  • [ 11 ] [Wu, Bo]Fuzhou Univ, Multiscale Computat Mat Facil & Mat Genome Inst, Sch Mat Sci & Engn, Fuzhou 350100, Peoples R China

Reprint 's Address:

  • [Lu, Youjun]North Minzu Univ, Sch Mat Sci & Engn, Yinchuan 750021, Peoples R China;;[Wang, Yanmin]North Minzu Univ, Sch Mat Sci & Engn, Yinchuan 750021, Peoples R China;;[Wang, Yanmin]South China Univ Technol, Coll Mat Sci & Engn, Guangzhou 510641, Peoples R China;;

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Source :

JOURNAL OF ALLOYS AND COMPOUNDS

ISSN: 0925-8388

Year: 2024

Volume: 1002

5 . 8 0 0

JCR@2023

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: 4

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