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作者:

Yang, Yunfei (Yang, Yunfei.) | Wang, Changhao (Wang, Changhao.) | Sun, Junhao (Sun, Junhao.) | Li, Shilei (Li, Shilei.) | Liu, Wei (Liu, Wei.) | Wu, Hao (Wu, Hao.) | Wang, Jinshu (Wang, Jinshu.) (学者:王金淑)

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摘要:

In this study, the structural, elastic, and thermodynamic properties of DO19 and L1(2) structured Co3X (X = W, Mo or both W and Mo) and mu structured Co7X6 were investigated using the density functional theory implemented in the pseudo-potential plane wave. The obtained lattice constants were observed to be in good agreement with the available experimental data. With respect to the calculated mechanical properties and Poisson's ratio, the DO19-Co3X, L1(2)-Co3X, and mu-Co7X6 compounds were noted to be mechanically stable and possessed an optimal ductile behavior; however, L1(2)-Co3X exhibited higher strength and brittleness than DO19-Co3X. Moreover, the quasi-harmonic Debye-Gruneisen approach was confirmed to be valid in describing the temperature-dependent thermodynamic properties of the Co3X and Co7X6 compounds, including heat capacity, vibrational entropy, and Gibbs free energy. Based on the calculated Gibbs free energy of DO19-Co3X and L1(2)-Co7X6, the phase transformation temperatures for DO19-Co3X to L1(2)-Co7X6 were determined and obtained values were noted to match well with the experiment results.

关键词:

first-principles calculations thermodynamic property molybdenum cobalt mechanical property tungsten alloys

作者机构:

  • [ 1 ] [Yang, Yunfei]Beijing Univ Technol, Fac Mat & Mfg, Key Lab Adv Funct Mat, Educ Minist China, Beijing 100124, Peoples R China
  • [ 2 ] [Wang, Changhao]Beijing Univ Technol, Fac Mat & Mfg, Key Lab Adv Funct Mat, Educ Minist China, Beijing 100124, Peoples R China
  • [ 3 ] [Sun, Junhao]Beijing Univ Technol, Fac Mat & Mfg, Key Lab Adv Funct Mat, Educ Minist China, Beijing 100124, Peoples R China
  • [ 4 ] [Li, Shilei]Beijing Univ Technol, Fac Mat & Mfg, Key Lab Adv Funct Mat, Educ Minist China, Beijing 100124, Peoples R China
  • [ 5 ] [Liu, Wei]Beijing Univ Technol, Fac Mat & Mfg, Key Lab Adv Funct Mat, Educ Minist China, Beijing 100124, Peoples R China
  • [ 6 ] [Wu, Hao]Beijing Univ Technol, Fac Mat & Mfg, Key Lab Adv Funct Mat, Educ Minist China, Beijing 100124, Peoples R China
  • [ 7 ] [Wang, Jinshu]Beijing Univ Technol, Fac Mat & Mfg, Key Lab Adv Funct Mat, Educ Minist China, Beijing 100124, Peoples R China

通讯作者信息:

  • 王金淑

    [Wang, Changhao]Beijing Univ Technol, Fac Mat & Mfg, Key Lab Adv Funct Mat, Educ Minist China, Beijing 100124, Peoples R China;;[Wang, Jinshu]Beijing Univ Technol, Fac Mat & Mfg, Key Lab Adv Funct Mat, Educ Minist China, Beijing 100124, Peoples R China

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来源 :

MATERIALS

年份: 2021

期: 6

卷: 14

3 . 4 0 0

JCR@2022

ESI学科: MATERIALS SCIENCE;

ESI高被引阀值:116

JCR分区:1

被引次数:

WoS核心集被引频次: 2

SCOPUS被引频次: 2

ESI高被引论文在榜: 0 展开所有

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