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Cited by 33Thermodynamic and Structural Properties of Metals and AlloysFusion materials and technologiesIntermetallics and Advanced Alloy Properties

The DOI matches its Crossref record; 36 of the 37 references it cites were found in a registry or an index, and 1 are not checked yet.

Atomistic simulation of the diffusion behavior in Al-Fe

Open access
Syarif, Junaidi, Badawy, Khaled, Hussien, Hussien A.·2021·Nuclear Materials and Energy
DOI 10.1016/j.nme.2021.101073
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Abstract

The diffusion behavior of the Al-Fe system was investigated by a classical molecular dynamics simulation for simulating the Al coating process on Fe. Two bulks were built as the model: one bulk contained Al atoms and the other was made from Fe atoms. The diffusion was studied at four different temperatures for 6 ns by utilizing a MEAM potential. The mean square displacement (MSD) and potential energy of Al and Fe atoms were recorded during the simulation. Fe atoms penetrated inside the Al lattice in low quantities and at a slower rate compared with the fast and large number of diffusing Al atoms that did not penetrate inside the Fe lattice. The diffusion coefficient was estimated by the fitting of the linear region from the MSD and time curves. The Arrhenius equation was used to find the activation energy and the frequency of attempts. The activation energy of Al was 0.83 eV, whereas that of Fe was 0.72 eV. The frequency of attempts for the Al and Fe atoms were 1.03×10-6and 5.83×10-8 m2/s, respectively. The diffusing mechanisms were studied, and it was found that the Fe atoms diffused into the Al lattice by the first-neighbor hopping mechanism. The potential energy of the Fe atoms increased as the Fe atoms penetrated the Al lattice.

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Crossref · 10.1016/j.nme.2021.101073

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Figures

Image 1
CC-BY · From the PDF
Fig. 1 Initial configuration of the simulation. Grey atoms represent Fe and black atoms indicate Al.
Fig. 1 Initial configuration of the simulation. Grey atoms represent Fe and black atoms indicate Al.CC-BY · From the PDF
Fig. 2 Simulation domain after 6 ns of diffusion at different temperatures. Grey atoms represent Fe and black atoms indicate Al.
Fig. 2 Simulation domain after 6 ns of diffusion at different temperatures. Grey atoms represent Fe and black atoms indicate Al.CC-BY · From the PDF
Fig. 3 Radial distribution function for a 3 nm slab at the interface at different temperatures
Fig. 3 Radial distribution function for a 3 nm slab at the interface at different temperaturesCC-BY · From the PDF
Fig. 4 Concentration profiles at the end of the diffusion (t = 6 ns) for different temperatures.
Fig. 4 Concentration profiles at the end of the diffusion (t = 6 ns) for different temperatures.CC-BY · From the PDF
Fig. 5 MSD variation in time and linear fit of MSD and time for Al.
Fig. 5 MSD variation in time and linear fit of MSD and time for Al.CC-BY · From the PDF
Fig. 6 MSD variation in time and linear fit of MSD and time for Fe.
Fig. 6 MSD variation in time and linear fit of MSD and time for Fe.CC-BY · From the PDF
Fig. 7 Variation of diffusion coefficient with temperature for Al and Fe.
Fig. 7 Variation of diffusion coefficient with temperature for Al and Fe.CC-BY · From the PDF
Fig. 8 Linear Fit of Eq. (3) for both, Fe and Al.
Fig. 8 Linear Fit of Eq. (3) for both, Fe and Al.CC-BY · From the PDF
Fig. 9 Atomic trajectories for (a) One Fe atom (grey) penetrating the Al lattice, (b) One Al atom (black) chosen randomly at the interface.
Fig. 9 Atomic trajectories for (a) One Fe atom (grey) penetrating the Al lattice, (b) One Al atom (black) chosen randomly at the interface.CC-BY · From the PDF
Fig. 10 Slice from the simulation domain showing the diffusion of an Al atom.
Fig. 10 Slice from the simulation domain showing the diffusion of an Al atom.CC-BY · From the PDF

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Metadata

Authors
Syarif, J., Badawy, K., & Hussien, H. A.
Affiliations
University of Sharjah (AE)
Corresponding author
Syarif, Junaidi
ORCID
Venue
Nuclear Materials and Energy
Publisher
Elsevier BV
Published
2021-12
Volume
29
Pages
101073
ISSN
2352-1791 (ISSN-L)
DOI
10.1016/j.nme.2021.101073
OpenAlex
W3199511945
Cited by
33
References
37
Citations by year
2026: 5 · 2025: 14 · 2024: 10 · 2022: 4
FWCI
1.50
Type
journal article
Language
en
Open access
Licence
Locations
  • Nuclear Materials and Energy (publishedVersion, cc-by)
  • DOAJ (DOAJ: Directory of Open Access Journals) (submittedVersion, cc-by-sa)
Funders
University of Sharjah (1602040858-P)
Topics
  • Physical Sciences › Materials Science › Metals and Alloys › Thermodynamic and Structural Properties of Metals and Alloys
  • Physical Sciences › Materials Science › Materials Chemistry › Fusion materials and technologies
  • Physical Sciences › Engineering › Mechanical Engineering › Intermetallics and Advanced Alloy Properties
Keywords
interdiffusion, diffusion coefficient, activation energy, pre-exponential factor, mean square displacement, MEAM potential, temperature dependence of diffusion

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CoChat. (2026). Citation check: Atomistic simulation of the diffusion behavior in Al-Fe. https://app.cochat.ai/papers/10.1016/j.nme.2021.101073
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Syarif, J., Badawy, K., & Hussien, H. A. (2021). Atomistic simulation of the diffusion behavior in Al-Fe. Nuclear Materials and Energy. https://doi.org/10.1016/j.nme.2021.101073

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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

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