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作者:

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

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EI Scopus SCIE

摘要:

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.

关键词:

electronic properties first-principles calculations elastic properties mu phase

作者机构:

  • [ 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

通讯作者信息:

  • [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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来源 :

MOLECULAR SIMULATION

ISSN: 0892-7022

年份: 2019

期: 9

卷: 45

页码: 752-758

2 . 1 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: 22

SCOPUS被引频次: 22

ESI高被引论文在榜: 0 展开所有

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