Research on homogeneous nucleation and microstructure evolution of aluminium alloy melt

Zhan, Lan; Wu, Mao; Qin, Xiangge

doi:10.1098/rsos.210501

Cited by 4 publications

(3 citation statements)

References 45 publications

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“…Currently, in MD simulations, this embedded atomic potential has been adopted to accurately predict the intermetallic compound and interface diffusion of annealed Al-Cu alloys [17,[21][22]. Moreover, we also utilized this potential function to reveal the homogeneous nucleation process of Al-4 at.% Cu alloy [23]. Fig.…”

Section: Simulation Detailsmentioning

confidence: 99%

“…17,21,22 Moreover, we also utilized this potential function to reveal the homogeneous nucleation process of the Al-4 at% Cu alloy. 23…”

Section: Simulation Detailsmentioning

confidence: 99%

“…17,21,22 Moreover, we also utilized this potential function to reveal the homogeneous nucleation process of the Al-4 at% Cu alloy. 23 Fig. 2(a) displays a molten pool formed using a high-energy density laser beam to melt metal or metal powder.…”

Section: Simulation Detailsmentioning

confidence: 99%

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Molecular dynamics simulation of solidification epitaxial growth in a nanoscale molten pool

Zhan

Li²,

Qin

2023

Nanoscale Adv.

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Section: Simulation Detailsmentioning

confidence: 99%

“…17,21,22 Moreover, we also utilized this potential function to reveal the homogeneous nucleation process of the Al-4 at% Cu alloy. 23…”

Section: Simulation Detailsmentioning

confidence: 99%

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Molecular dynamics simulation of solidification epitaxial growth in a nanoscale molten pool

Zhan

Li²,

Qin

2023

Nanoscale Adv.

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Exploring poly-crystallization in semiconductors through assumption-less growth simulations: CdTe/CdS case study

Abdullah,

Zhou,

Aguirre

et al. 2024

Journal of Applied Physics

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Crystal growth is a complex process with far-reaching implications for high-performance materials across various fields. Recent advancements in structural analysis methods such as polyhedral template matching, which allows semiconductor-specific analysis, coupled with simulation technology, have enabled the comprehensive study of crystallization dynamics in semiconductors. However, the exploration of polycrystalline semiconductors created with minimal external intervention of the crystallization processes is relatively uncharted in comparison with metals. In this study, we employ molecular dynamics to simulate the growth of polycrystalline CdTe/CdS with the assumptions of classical mechanics, a Stillinger–Weber potential, an amorphous substrate, and common vapor growth conditions to allow the polycrystalline structures to evolve naturally. Post-simulation, we identify and analyze impactful structures and events, comparing them to theory and experiment to gain insight into various modes of crystallization dynamics. Two research questions guided the study: (1) How realistic are assumption-less simulated polycrystalline semiconductor structures? (2) To what extent can the approach provide insight into crystallization? The simulations, performed with minimal external control, yield polycrystalline structures mirroring experimental findings. The analysis reveals key crystallization insights, such as the role of amorphous atoms in the transition from nucleation to grain growth and the transformative impact of single events, such as dislocations, on crystallization dynamics. The method paves the way for reproducing and analyzing realistic polycrystalline semiconductor structures with minimal simulation assumptions across various growth modes.

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Molecular Dynamics Simulation Study of Aluminum–Copper Alloys’ Anisotropy under Different Loading Conditions and Different Crystal Orientations

Wu,

Zhang

2024

Materials

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The commonly used aluminum–copper alloys in industry are mainly rolled plates and extruded or drawn bars. The aluminum–copper alloys’ anisotropy generated in the manufacturing process is unfavorable for subsequent applications. Its underlying mechanism shall be interpreted from a microscopic perspective. This paper conducted the loading simulation on Al–4%Cu alloy crystals at the microscopic scale with molecular dynamics technology. Uniaxial tension and compression loading were carried out along three orientations: X-<1¯12>, Y-<11¯1>, and Z-<110>. It analyzes the micro-mechanisms that affect the performance changes of aluminum–copper alloys through the combination of stress–strain curves and different organizational analysis approaches. As shown by the results, the elastic modulus and yield strength are the highest under tension along the <11¯1> direction. Such is the case for the reasons below: The close-packed plane of atoms ensures large atomic binding forces. In addition, the Stair-rod dislocation forms a Lomer–Cottrell dislocation lock, which has a strengthening effect on the material. The elastic modulus and yield strength are the smallest under tension along the <110> direction, and the periodic arrangement of HCP atom stacking faults serves as the main deformation mechanism. This is because the atomic arrangement on the <110> plane is relatively loose, which tends to cause atomic misalignment. When compressed in different directions, the plastic deformation mechanism is mainly dominated by dislocations and stacking faults. When compressed along the <110> direction, it has a relatively high dislocation density and the maximum yield strength. That should be attributed to the facts below. As the atomic arrangement of the <110> plane itself was not dense originally, compression loading would cause an increasingly tighter arrangement. In such a case, the stress could only be released through dislocations. This research aims to provide a reference for optimizing the processing technology and preparation methods of aluminum–copper alloy materials.

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Research on homogeneous nucleation and microstructure evolution of aluminium alloy melt

Cited by 4 publications

References 45 publications

Molecular dynamics simulation of solidification epitaxial growth in a nanoscale molten pool

Molecular dynamics simulation of solidification epitaxial growth in a nanoscale molten pool

Exploring poly-crystallization in semiconductors through assumption-less growth simulations: CdTe/CdS case study

Molecular Dynamics Simulation Study of Aluminum–Copper Alloys’ Anisotropy under Different Loading Conditions and Different Crystal Orientations

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