On the mechanical response and intermetallic compound formation in Al/Fe interface: molecular dynamics analyses

Chlouk, Zeina El; Kassem, Wassim; Shehadeh, Mutasem A.; Hamade, Ramsey F.

doi:10.1080/14786435.2020.1804083

Cited by 8 publications

(2 citation statements)

References 40 publications

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“…They defined a constant, α, representing the spreading rate for each plating material, which was proportional to the logarithm of its solubility. Furthermore, there are also numerous studies of wetting spreading processes and interfacial behavior of other liquid metals using Molecular Dynamics Simulations that capture the wetting properties at the atomic scale [20][21][22][23][24][25].…”

Section: Introductionmentioning

confidence: 99%

Evaluation of Wetting Behaviors of Liquid Sodium on Transition Metals: An Experimental and Molecular Dynamics Simulation Study

Liang,

Fu,

Zhang

et al. 2024

Materials

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In sodium-cooled fast reactors, the wettability of sodium with materials is closely related to sodium-related operations and the detection accuracy of instruments and meters, so how to achieve the selection of materials with different wettability requirements is a key problem in engineering design. To meet these requirements, the wetting behaviors of liquid sodium with nine transition metals were investigated using scanning electron microscopy (SEM), X-ray diffraction (XRD), and molecular dynamics (MD) simulations. The results show that metals such as zinc and gold, which react with sodium to form intermetallic compounds at the interface, exhibit superior wettability. Followed by the metals that have strong interatomic interactions even though they do not react with sodium or dissolve each other, such as cobalt, nickel and copper, while the wettability of these systems tends to be poor at low temperatures. Systems that do not react with each other or have strong interatomic affinities proved to be the most difficult to wet. Notably, metals with the closest-packed crystal structures of fcc and hcp generally have better wettability than those with a bcc structure. They can be a valuable guide for experimental research and technical control.

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Section: Introductionmentioning

confidence: 99%

Evaluation of Wetting Behaviors of Liquid Sodium on Transition Metals: An Experimental and Molecular Dynamics Simulation Study

Liang,

Fu,

Zhang

et al. 2024

Materials

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“…Molecular dynamics investigated the fcc Al(111)∥bcc Fe(110) system and identified misfit dislocations in the aluminum region. But only the FeAl 1:1 compound is found to form at the interface, and complex phases such as Al 13 Fe 4 and Al 5 Fe 2 are not observed in the simulations . DFT calculations have systematically modeled the Al∥Fe, Al∥Al 13 Fe 4 , Al 13 Fe 4 ∥Al 5 Fe 2 , and Al 5 Fe 2 ∥Fe interfaces. − Structural models have been built based on automated structure-searching methods to determine the possible lattice matches between two arbitrary surfaces .…”

Section: Introductionmentioning

confidence: 99%

Revealing the Epitaxial Interface between Al₁₃Fe₄ and Al₅Fe₂ Enabling Atomic Al Interdiffusion

Chatelier

Anand

Gille

et al. 2023

ACS Appl. Mater. Interfaces

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Steel is the most commonly manufactured material in the world. Its performances can be improved by hot-dip coating with the low weight aluminum metal. The structure of the Al∥Fe interface, which is known to contain a buffer layer made of complex intermetallic compounds such as Al5Fe2 and Al13Fe4, is crucial for the properties. On the basis of surface X-ray diffraction, combined with theoretical calculations, we derive in this work a consistent model at the atomic scale for the complex Al13Fe4(010)∥Al5Fe2(001) interface. The epitaxial relationships are found to be [130]Al5Fe2 ∥[010]Al13Fe4 and [1 1̅0]Al5Fe2 ∥[100]Al13Fe4 . Interfacial and constrained energies, as well as works of adhesion, calculated for several structural models based on density functional theory, identify the lattice mismatch and the interfacial chemical composition as main factors for the stability of the interface. Molecular dynamics simulations suggest a mechanism of Al diffusion to explain the formation of the complex Al13Fe4 and Al5Fe2 phases at the Al∥Fe interface.

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Experimental and molecular dynamics studies on the mechanism of twinning formation in Fe-Al-based alloys during rapid solidification

Chen,

Zhang,

Wang

et al. 2024

Appl. Phys. A

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On the mechanical response and intermetallic compound formation in Al/Fe interface: molecular dynamics analyses

Cited by 8 publications

References 40 publications

Evaluation of Wetting Behaviors of Liquid Sodium on Transition Metals: An Experimental and Molecular Dynamics Simulation Study

Evaluation of Wetting Behaviors of Liquid Sodium on Transition Metals: An Experimental and Molecular Dynamics Simulation Study

Revealing the Epitaxial Interface between Al₁₃Fe₄ and Al₅Fe₂ Enabling Atomic Al Interdiffusion

Experimental and molecular dynamics studies on the mechanism of twinning formation in Fe-Al-based alloys during rapid solidification

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On the mechanical response and intermetallic compound formation in Al/Fe interface: molecular dynamics analyses

Cited by 8 publications

References 40 publications

Evaluation of Wetting Behaviors of Liquid Sodium on Transition Metals: An Experimental and Molecular Dynamics Simulation Study

Evaluation of Wetting Behaviors of Liquid Sodium on Transition Metals: An Experimental and Molecular Dynamics Simulation Study

Revealing the Epitaxial Interface between Al13Fe4 and Al5Fe2 Enabling Atomic Al Interdiffusion

Experimental and molecular dynamics studies on the mechanism of twinning formation in Fe-Al-based alloys during rapid solidification

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Revealing the Epitaxial Interface between Al₁₃Fe₄ and Al₅Fe₂ Enabling Atomic Al Interdiffusion