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Author:

Gao, C. (Gao, C..) | Gao, K. (Gao, K..) | Xiong, X. (Xiong, X..) | Huang, H. (Huang, H..) | Wen, S. (Wen, S..) | Wu, X. (Wu, X..) | Nie, Z. (Nie, Z..)

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Abstract:

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 kB/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. © 2020, Science Press. All right reserved.

Keyword:

Excess entropy Solubility First-principles Al-Er alloys Solution enthalpy

Author Community:

  • [ 1 ] [Gao C.]College of Materials Science and Engineering, Key Laboratory of Advanced Functional Materials, Beijing University of Technology, Beijing, 100124, China
  • [ 2 ] [Gao K.]College of Materials Science and Engineering, Key Laboratory of Advanced Functional Materials, Beijing University of Technology, Beijing, 100124, China
  • [ 3 ] [Xiong X.]College of Materials Science and Engineering, Key Laboratory of Advanced Functional Materials, Beijing University of Technology, Beijing, 100124, China
  • [ 4 ] [Huang H.]College of Materials Science and Engineering, Key Laboratory of Advanced Functional Materials, Beijing University of Technology, Beijing, 100124, China
  • [ 5 ] [Wen S.]College of Materials Science and Engineering, Key Laboratory of Advanced Functional Materials, Beijing University of Technology, Beijing, 100124, China
  • [ 6 ] [Wu X.]College of Materials Science and Engineering, Key Laboratory of Advanced Functional Materials, Beijing University of Technology, Beijing, 100124, China
  • [ 7 ] [Nie Z.]College of Materials Science and Engineering, Key Laboratory of Advanced Functional Materials, Beijing University of Technology, Beijing, 100124, China

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Source :

Rare Metal Materials and Engineering

ISSN: 1002-185X

Year: 2020

Issue: 8

Volume: 49

Page: 2738-2745

0 . 7 0 0

JCR@2022

ESI Discipline: MATERIALS SCIENCE;

ESI HC Threshold:169

Cited Count:

WoS CC Cited Count: 0

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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