High strain-rate effect on microstructure evolution and plasticity of aluminum 5052 alloy nano-multilayer: A molecular dynamics study

Hue, Dang Thi Hong; Tran, Van-Khanh; Nguyen, Van-Lam; Lich, Le Van; Dinh, Van‐Hai; Nguyen, Trong‐Giang

doi:10.1016/j.vacuum.2022.111104

Cited by 15 publications

(6 citation statements)

References 58 publications

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“…The dynamics of atoms in GBs of nanocrystalline aluminum has been studied by molecular dynamics simulation [41], and it was found that the GB atoms exhibit glassy dynamics. The effect of strain rate on the deformation of nanomultilayer aluminum alloys was investigated by the molecular dynamics method [42], and it was found that with an increase in strain rate, the yield strength and tensile strength increase. The effect of free surfaces on plastic deformation and fracture of nanocrystalline nickel, aluminum and copper has been investigated, and it has been shown that nanocracks are generated at triple junctions near free surfaces [43].…”

Section: Simulation Detailsmentioning

confidence: 99%

A Molecular Dynamics Simulation to Shed Light on the Mechanical Alloying of an Al-Zr Alloy Induced by Severe Plastic Deformation

Morkina,

Babicheva,

Korznikova

et al. 2023

Metals

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In a recent experimental work, as a result of severe plastic deformation, a non-equilibrium solid solution was obtained despite the very limited solubility of zirconium (Zr) in aluminum (Al). This opens up a new path in the development of heat-treatable alloys with improved electrical and mechanical properties, where mechanically dissolved elements can form intermetallic particles that contribute to precipitation strengthening. In the present study, molecular dynamics simulations were performed to better understand the process of mechanical dissolution of Zr within an Al model, with Zr atoms segregated along its grain boundaries. Stress–strain curves, radial distribution functions, and mechanisms of plastic deformation and dissolution of Zr in Al were analyzed. It is revealed that orientation of the grain boundary with segregation normal to the shear direction promotes more efficient mixing of alloy components compared to its parallel arrangement. This happens because in the second case, grain boundary sliding is the main deformation mechanism, and Zr tends to remain within the interfaces. In contrast, the involvement of dislocations in the case of normal orientation of grain boundaries with Zr segregation significantly contributes to deformation and facilitates better dissolution of Zr in the Al matrix. The findings obtained can provide new insights considering the role of texture during mechanical alloying of strongly dissimilar metals.

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Section: Simulation Detailsmentioning

confidence: 99%

A Molecular Dynamics Simulation to Shed Light on the Mechanical Alloying of an Al-Zr Alloy Induced by Severe Plastic Deformation

Morkina,

Babicheva,

Korznikova

et al. 2023

Metals

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“…This phenomenon was especially distinct for Er 2 O 3 -20L, which had a higher internal stress. To further understand the impact of the hydrogen isotope penetration on the Er 2 O 3 mechanical properties, the dependences of both tensile stress–strain and compressive stress–strain of the Er 2 O 3 coatings on hydrogen concentration were investigated through molecular dynamics calculations. − The penetration of hydrogen atoms substantially negatively affected the fracture strength of the Er 2 O 3 . Figure presents structural changes in Er 2 O 3 with increasing numbers of hydrogen atoms, taking 0 and 1000 hydrogen atoms as representative examples.…”

Section: Resultsmentioning

confidence: 99%

Effects of Internal Stress and Hydrogen Penetration on the Performance of Er₂O₃ Coatings as Hydrogen Permeation Barriers

Zheng,

Yang,

Yan

et al. 2024

ACS Appl. Mater. Interfaces

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Ceramic coatings that can effectively prevent hydrogen permeation have a wide range of applications in hydrogen energy and nuclear fusion reactors. In this study, for the first time, the internal stress of Er 2 O 3 coatings was found to be a key factor that could determine their hydrogen permeation resistance and lifespan. The internal stress was controlled by designing layered Er 2 O 3 coatings. The internal stress increased with an increasing number of Er 2 O 3 layers. When the number of layers was below 15, the increased internal stress did not adversely affect the coating performance and might help to increase its hydrogen permeation resistance. Although the overall thickness of the 15-layer Er 2 O 3 coating was only 97 nm, its hydrogen permeation reduction factor (PRF) reached the highest value of 626, whereas a further increase in the internal stress detrimentally affected the ability of the coating to reduce hydrogen permeation. In addition, the experimental observations and simulation results revealed that the performance of the Er 2 O 3 coatings was related to the hydrogen atoms that penetrated the coating, which weakened the Er−O bonds and consequently decreased the Er 2 O 3 fracture limit. This study provides insights into the effects of internal stress and hydrogen penetration on the performance of ceramic coatings as hydrogen permeation barriers and will help guide strategies for the structure design of hydrogen permeation barriers possessing high PRFs and long lifespans.

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“…This potential is used by Ji et al [ 28 ] to evaluate the elastic–plastic behavior and adhesion behavior of the Si/Cu interface. Hue et al [ 29 ] used this potential to investigate the effect of strain rate on the mechanical properties of nanomultilayered aluminum 5052 alloys. The following equations can be used to compute the potential energy E :

E = \underset{i}{\sum} E_{i}

$$E = F_{i} \left(\right.

…”

Section: Methodsmentioning

confidence: 99%

Molecular Dynamics Simulation of Solution Strengthening of Si and Cu Atoms in Aluminum Alloy

Kong

Zhang

2023

Physica Status Solidi (b)

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For heat‐treatable aluminum alloys, solid solute elements play key role in material strengthening. Al–Mg–Si alloy is a typical heat‐treatable alloy; Cu and Si atoms are its main solid solution atoms. To reveal the strengthening mechanism, the interaction between the edge dislocations and the Cu and Si solute atoms of different concentration in aluminum matrix is investigated by molecular dynamics (MD) simulation. Results indicate that Cu atoms provide a more effective strengthening due to the stronger pinning effect. The increment of critical resolved shear stress (ΔCRSS) is a function of concentration of solid solute atoms. When more than two types of solid solution atoms coexist in matrix, the final increment of the ΔCRSS is determined by the interactive effects of the atoms instead of the direct sum of all items. The pinning of Cu solid solute atoms can lead to two Shockley partial dislocations merging to an edge dislocation.

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High strain-rate effect on microstructure evolution and plasticity of aluminum 5052 alloy nano-multilayer: A molecular dynamics study

Cited by 15 publications

References 58 publications

A Molecular Dynamics Simulation to Shed Light on the Mechanical Alloying of an Al-Zr Alloy Induced by Severe Plastic Deformation

A Molecular Dynamics Simulation to Shed Light on the Mechanical Alloying of an Al-Zr Alloy Induced by Severe Plastic Deformation

Effects of Internal Stress and Hydrogen Penetration on the Performance of Er₂O₃ Coatings as Hydrogen Permeation Barriers

Molecular Dynamics Simulation of Solution Strengthening of Si and Cu Atoms in Aluminum Alloy

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High strain-rate effect on microstructure evolution and plasticity of aluminum 5052 alloy nano-multilayer: A molecular dynamics study

Cited by 15 publications

References 58 publications

A Molecular Dynamics Simulation to Shed Light on the Mechanical Alloying of an Al-Zr Alloy Induced by Severe Plastic Deformation

A Molecular Dynamics Simulation to Shed Light on the Mechanical Alloying of an Al-Zr Alloy Induced by Severe Plastic Deformation

Effects of Internal Stress and Hydrogen Penetration on the Performance of Er2O3 Coatings as Hydrogen Permeation Barriers

Molecular Dynamics Simulation of Solution Strengthening of Si and Cu Atoms in Aluminum Alloy

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Effects of Internal Stress and Hydrogen Penetration on the Performance of Er₂O₃ Coatings as Hydrogen Permeation Barriers