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Author:

Li, Pan (Li, Pan.) | Zhang, Jianxin (Zhang, Jianxin.) | Ma, Shiyu (Ma, Shiyu.) | Zhang, Youjian (Zhang, Youjian.) | Jin, Huixin (Jin, Huixin.) | Mao, Shengcheng (Mao, Shengcheng.) (Scholars:毛圣成)

Indexed by:

EI Scopus SCIE

Abstract:

The structural, elastic and electronic properties of Co7M6 (M = W, Mo, Nb) mu phases were investigated by first-principles calculations based on the density functional theory (DFT). The calculated cohesive energy indicates that Co7M6 (M = W, Mo, Nb) mu phases are thermodynamically stable. Besides, Co7W6 owns a higher structural stability than that of Co7Mo6 and Co7Nb6. The obtained elastic constant demonstrates that Co7M6 (M = W, Mo, Nb) are mechanically stable. With Voigt-Reuss-Hill (VRH) approximation, the elastic bulk modulus (B), shear modulus (G), Young's modulus (E) and Poisson's ratio (nu) were derived. The ductility and plasticity as well as the elastic anisotropy of the three phases were discussed in details. Finally, the density of states and charge density difference were also analysed to reveal the underlying mechanism of structural stability and the elastic properties.

Keyword:

electronic properties first-principles calculations elastic properties mu phase

Author Community:

  • [ 1 ] [Li, Pan]Shandong Univ, Sch Mat Sci & Engn, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Jinan, Shandong, Peoples R China
  • [ 2 ] [Zhang, Jianxin]Shandong Univ, Sch Mat Sci & Engn, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Jinan, Shandong, Peoples R China
  • [ 3 ] [Ma, Shiyu]Shandong Univ, Sch Mat Sci & Engn, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Jinan, Shandong, Peoples R China
  • [ 4 ] [Zhang, Youjian]Shandong Univ, Sch Mat Sci & Engn, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Jinan, Shandong, Peoples R China
  • [ 5 ] [Jin, Huixin]Shandong Univ, Sch Mat Sci & Engn, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Jinan, Shandong, Peoples R China
  • [ 6 ] [Mao, Shengcheng]Beijing Univ Technol, Beijing Key Lab Microstruct & Property Adv Mat, Beijing, Peoples R China

Reprint Author's Address:

  • [Zhang, Jianxin]Shandong Univ, Sch Mat Sci & Engn, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Jinan, Shandong, Peoples R China

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Source :

MOLECULAR SIMULATION

ISSN: 0892-7022

Year: 2019

Issue: 9

Volume: 45

Page: 752-758

2 . 1 0 0

JCR@2022

ESI Discipline: CHEMISTRY;

ESI HC Threshold:166

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: 0

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