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Cited by 115Thermodynamic and Structural Properties of Metals and AlloysAdvanced Welding Techniques AnalysisIntermetallics and Advanced Alloy Properties

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The diffusion behaviors at the Cu-Al solid-liquid interface: A molecular dynamics study

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Mao, Aixia, Zhang, Jinping, Yao, Shichang, Wang, Aiqin, Wang, Wenyan, Li, Yan, Qiao, Chong, Xie, Jingpei, Jia, Yu·2020·Results in Physics
DOI 10.1016/j.rinp.2020.102998
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Abstract

The Cu-Al composite material possesses a large potential value in practical application due to its excellent properties. Whereas the Cu/Al interface is an inevitable issue to be solved both experimentally and theoretically. Thus, the effects of temperature, pressure on atomic interdiffusion along the direction perpendicular to the Cu(1 1 0)/Al solid-liquid interface have been investigated by using a molecular dynamics (MD) method with the embedded atomic method (EAM) potentials. The results indicate that the diffusion coefficients of both Cu and Al atoms layers, as well as the diffusion depth of Al atoms, satisfy Arrhenius formula with the system temperature. The diffusion depth of Cu atoms presents a linear relationship with system temperatures. While the thickness of diffusion layer presents a parabolic relation with diffusion time, which is also in good agreement with the experimental results. In addition, we show that the diffusion rate of Cu atoms diffusion in Al liquid is more than 5 times that of Al atoms diffusion in Cu layers, and sequentially the alloy layers are mainly formed by the diffusion of Cu atoms in the Al liquid. Finally, the intermetallic in alloy layers is mainly identified as θ-Al2Cu once solidification by annealing. These findings have useful in designing Cu/Al interface in practices.

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Fig. 1 Snapshots of mutual di ff usion of Cu atoms and Al atoms after having been heated at di ff erent temperatures and 3 bar for 2 ns and cooled to room temperature. (a) 800 K; (b) 850 K; (c) 900 K; (d) 950 K. (The blue ball represents Cu atoms, the red ball represents Al atoms, and the light blue short dashes line represents the initial interface.) (For interpretation of the references to colour in this fi gure legend, the reader is referred to the web version of this article).
Fig. 1 Snapshots of mutual di ff usion of Cu atoms and Al atoms after having been heated at di ff erent temperatures and 3 bar for 2 ns and cooled to room temperature. (a) 800 K; (b) 850 K; (c) 900 K; (d) 950 K. (The blue ball represents Cu atoms, the red ball represents Al atoms, and the light blue short dashes line represents the initial interface.) (For interpretation of the references to colour in this fi gure legend, the reader is referred to the web version of this article).CC-BY-NC-ND · From the PDF
Fig. 3 The di ff usion depth of (a) Cu and (b) Al with temperature, respectively.
Fig. 3 The di ff usion depth of (a) Cu and (b) Al with temperature, respectively.CC-BY-NC-ND · From the PDF
Fig. 4 The MSD of vertical directions at di ff erent temperatures of (a) Cu and (b) Al, and Arrhenius plot for (c) Cu; and (d) Al under 3 bar.
Fig. 4 The MSD of vertical directions at di ff erent temperatures of (a) Cu and (b) Al, and Arrhenius plot for (c) Cu; and (d) Al under 3 bar.CC-BY-NC-ND · From the PDF
Fig. 5 Snapshots of Cu atoms and Al atoms at 900 K under 3 bar after simulation for (a) 0.5 ns; (b) 1 ns; (c) 1.5 ns; (d) 2 ns. (The blue ball represents Cu atoms, the red ball represents Al atoms, and the light blue short dashes line represents initial interface location.) (For interpretation of the references to colour in this fi gure legend, the reader is referred to the web version of this article).
Fig. 5 Snapshots of Cu atoms and Al atoms at 900 K under 3 bar after simulation for (a) 0.5 ns; (b) 1 ns; (c) 1.5 ns; (d) 2 ns. (The blue ball represents Cu atoms, the red ball represents Al atoms, and the light blue short dashes line represents initial interface location.) (For interpretation of the references to colour in this fi gure legend, the reader is referred to the web version of this article).CC-BY-NC-ND · From the PDF
Fig. 6 Parabolic relationship between di ff usion depth and di ff usion time of t 1/ 2 .
Fig. 6 Parabolic relationship between di ff usion depth and di ff usion time of t 1/ 2 .CC-BY-NC-ND · From the PDF
Fig. 7 Snapshots of Cu atoms and Al atoms after having been heated at 950 K under di ff erent pressure for 2 ns and cooled to room temperature. (a) 1 bar; (b) 3 bar; (c) 5 bar; (d) 7 bar. (The blue ball represents Cu atoms, the red ball represents Al atoms and the light blue short dashes line represent the initial interface location.) (For interpretation of the references to colour in this fi gure legend, the reader is referred to the web version of this article).
Fig. 7 Snapshots of Cu atoms and Al atoms after having been heated at 950 K under di ff erent pressure for 2 ns and cooled to room temperature. (a) 1 bar; (b) 3 bar; (c) 5 bar; (d) 7 bar. (The blue ball represents Cu atoms, the red ball represents Al atoms and the light blue short dashes line represent the initial interface location.) (For interpretation of the references to colour in this fi gure legend, the reader is referred to the web version of this article).CC-BY-NC-ND · From the PDF
Fig. 9 The relationship between di ff usion depth of Al and Cu atoms and the external pressure after heating at 950 K for 2 ns.
Fig. 9 The relationship between di ff usion depth of Al and Cu atoms and the external pressure after heating at 950 K for 2 ns.CC-BY-NC-ND · From the PDF
Image 8
CC-BY-NC-ND · From the PDF
Fig. 10 (a) Unit cell of θ -Al2Cu (The blue ball represents Cu atoms and the red ball represents Al atoms); (b) Comparisons of the RDFs (Al-Al, Al-Cu, and Cu-Cu bonds) between pure θ -Al2Cu and the di ff usion layer of Cu(1 1 0)/Al. (For interpretation of the references to colour in this fi gure legend, the reader is referred to the web version of this article).
Fig. 10 (a) Unit cell of θ -Al2Cu (The blue ball represents Cu atoms and the red ball represents Al atoms); (b) Comparisons of the RDFs (Al-Al, Al-Cu, and Cu-Cu bonds) between pure θ -Al2Cu and the di ff usion layer of Cu(1 1 0)/Al. (For interpretation of the references to colour in this fi gure legend, the reader is referred to the web version of this article).CC-BY-NC-ND · From the PDF
Fig. 11 MSD plots in heating process for di ff erent pressure ((a) Cu atoms, (b) Al atoms); linear relationship between di ff usion coe ffi cient and pressure ((c) Cu atoms, (d) Al atoms.)
Fig. 11 MSD plots in heating process for di ff erent pressure ((a) Cu atoms, (b) Al atoms); linear relationship between di ff usion coe ffi cient and pressure ((c) Cu atoms, (d) Al atoms.)CC-BY-NC-ND · From the PDF

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Metadata

Authors
Mao, A., Zhang, J., Yao, S., Wang, A., Wang, W., Li, Y., Qiao, C., Xie, J., & Jia, Y.
Affiliations
  • Henan University of Science and Technology (CN)
  • Huanghe Science and Technology College (CN)
  • Zhengzhou University (CN)
  • Henan University (CN)
Corresponding author
  • Xie, Jingpei
  • Jia, Yu
ORCID
Venue
Results in Physics
Publisher
Elsevier BV
Published
2020-03
Volume
16
Pages
102998
ISSN
2211-3797 (ISSN-L)
DOI
10.1016/j.rinp.2020.102998
OpenAlex
W3004601249
Cited by
115
References
0
Citations by year
2026: 15 · 2025: 20 · 2024: 31 · 2023: 21 · 2022: 17 · 2021: 9 · 2020: 2
FWCI
6.03
Type
journal article
Language
en
Open access
Licence
Locations
  • Results in Physics (publishedVersion, cc-by-nc-nd)
  • DOAJ (DOAJ: Directory of Open Access Journals) (submittedVersion, cc-by-sa)
Funders
  • Foundation of Henan Educational Committee
  • National Natural Science Foundation of China
Topics
  • Physical Sciences › Materials Science › Metals and Alloys › Thermodynamic and Structural Properties of Metals and Alloys
  • Physical Sciences › Engineering › Mechanical Engineering › Advanced Welding Techniques Analysis
  • Physical Sciences › Engineering › Mechanical Engineering › Intermetallics and Advanced Alloy Properties
Keywords
solid-liquid interface, interdiffusion, diffusion coefficient, diffusion depth, temperature dependence, pressure effects, Cu(110) surface, interfacial alloying, embedded atom method

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CoChat. (2026). Citation check: The diffusion behaviors at the Cu-Al solid-liquid interface: A molecular dynamics study. https://app.cochat.ai/papers/10.1016/j.rinp.2020.102998
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Mao, A., Zhang, J., Yao, S., Wang, A., Wang, W., Li, Y., Qiao, C., Xie, J., & Jia, Y. (2020). The diffusion behaviors at the Cu-Al solid-liquid interface: A molecular dynamics study. Results in Physics. https://doi.org/10.1016/j.rinp.2020.102998