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作者:

Gao Chunlai (Gao Chunlai.) | Gao Kunyuan (Gao Kunyuan.) (学者:高坤元) | Xiong Xiangyuan (Xiong Xiangyuan.) | Huang Hui (Huang Hui.) (学者:黄晖) | Wen Shengping (Wen Shengping.) | Wu Xiaolan (Wu Xiaolan.) | Nie Zuoren (Nie Zuoren.) (学者:聂祚仁)

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EI SCIE CSCD

摘要:

The solubility curves of Er in Al-Er alloys were obtained by first principles calculations based on the density functional theory. The solution energies of Er atoms in these Al-Er alloys were calculated using the "frozen core" approximation and "standard potential" approximation for the 4f electrons. The calculated results show that the solution energies of hR20, cP4 and hP8-Al3Er are -1.003 and -0.767 eV/Er atom, -0.987 and -0.757 eV/Er atom, -0.967 and -0.713 eV/Er atom, respectively, obtained from the two approximations. The lattice dynamics calculation shows that the excess enthalpies of hR20, cP4 and hP8-Al3Er are 3.301, 3.229 and 3.309 k(B)/Er atom. The simulated solubility curves were obtained by combining the lattice dynamics values and the weighted average of the solution energy values. The calculated solubility curves of cP4-Al3Er are consistent with the experimental values, which indicates that the 4f electrons play a very important role. In addition, the solubility curve of cP4-Al3Er is very close to that of the hR20-Al3Er, but lower than that of hP8-Al3Er at the same temperature. The chemical driving forces corresponding to the solubility curves of hR20 and cP4-Al3Er are also close to each other, but larger than that of the hP8-Al3Er. Due to the smaller interfacial energy in Al matrix of cP4-Al3Er than that of hR20-Al3Er, it could be deduced that the cP4-Al3Er precipitation is the first in priority order, which is consistent with the experimental observations.

关键词:

Al-Er alloys excess entropy first-principles solubility solution enthalpy

作者机构:

  • [ 1 ] [Gao Chunlai]Beijing Univ Technol, Key Lab Adv Funct Mat, Minist Educ, Beijing 100124, Peoples R China
  • [ 2 ] [Gao Kunyuan]Beijing Univ Technol, Key Lab Adv Funct Mat, Minist Educ, Beijing 100124, Peoples R China
  • [ 3 ] [Xiong Xiangyuan]Beijing Univ Technol, Key Lab Adv Funct Mat, Minist Educ, Beijing 100124, Peoples R China
  • [ 4 ] [Huang Hui]Beijing Univ Technol, Key Lab Adv Funct Mat, Minist Educ, Beijing 100124, Peoples R China
  • [ 5 ] [Wen Shengping]Beijing Univ Technol, Key Lab Adv Funct Mat, Minist Educ, Beijing 100124, Peoples R China
  • [ 6 ] [Wu Xiaolan]Beijing Univ Technol, Key Lab Adv Funct Mat, Minist Educ, Beijing 100124, Peoples R China
  • [ 7 ] [Nie Zuoren]Beijing Univ Technol, Key Lab Adv Funct Mat, Minist Educ, Beijing 100124, Peoples R China

通讯作者信息:

  • 高坤元

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

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来源 :

RARE METAL MATERIALS AND ENGINEERING

ISSN: 1002-185X

年份: 2020

期: 8

卷: 49

页码: 2738-2745

0 . 7 0 0

JCR@2022

ESI学科: MATERIALS SCIENCE;

ESI高被引阀值:37

JCR分区:4

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