Sintered Ti/Al core/shell nanoparticles: computational investigation of the effects of core volume fraction, heating rate, and room-temperature relaxation on tensile properties

Zhang, Huadian; Jeon, Jong-Hyeok; Rahmani, Farzin; Nouranian, Sasan; Jiang, Shan

doi:10.1088/1361-6463/ac2ad7

Cited by 3 publications

(8 citation statements)

References 50 publications

(75 reference statements)

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“…For example, Dong et al reported that higher temperatures of the coalescence were helpful in enhancing the degree of collapsing and deposition . Zhang et al found that when the nanoparticles were sintered at high temperature and subjected to a cooling process, the structure became more stable, and the potential residual stresses were further eliminated . Furthermore, for the sintering process, Gao et al found that the sintering in the liquid phase has four stages, including random movement and contact of two particles, shell layers intermingling, and core fuse, while the sintering in the solid phase includes the former three stages .…”

Section: Introductionmentioning

confidence: 99%

“…26 Zhang et al found that when the nanoparticles were sintered at high temperature and subjected to a cooling process, the structure became more stable, and the potential residual stresses were further eliminated. 27 Furthermore, for the sintering process, Gao et al found that the sintering in the liquid phase has four stages, including random movement and contact of two particles, shell layers intermingling, and core fuse, while the sintering in the solid phase includes the former three stages. 28 In general, obtaining the microstructural evolution's mechanism of coalescence behavior between clusters is essential for the preparation and control of new materials.…”

Section: Introductionmentioning

confidence: 99%

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Coalescing Dynamics between Ag₅₅ and Cu₅₅ Clusters as Well as Thermodynamics during Cooling the Coalesced Clusters from Atomic Simulations

Liu

Zhang

2023

J. Phys. Chem. A

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Molecular dynamics simulations are performed to investigate the coalescing processes between a Cu 55 cluster with a liquid, FCC, or Ih structure and a Ag 55 cluster in liquid, as well as the structural changes of the coalesced clusters during the cooling process. The simulation results show that the initial structure of the Ag and Cu clusters significantly affects the coalescence stages and the structures after coalescence. There are apparent rotations of the Ag cluster with the liquid structure relative to the Cu cluster with the liquid structure when they are approaching. Before the formation of a neck, the Cu cluster with the Ih structure is more stable and less likely to lose its structure compared to the Cu cluster with the FCC structure. During the cooling process, the coalesced clusters will form different packing structures, including Ih and metastable core/shell structures. The Lode− Nadai values reveal the loading states on the atoms when the two clusters collide. The thermodynamic behaviors during the cooling process were investigated to better understand the order degree of the packing structures and the structural transition processes.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Coalescing Dynamics between Ag₅₅ and Cu₅₅ Clusters as Well as Thermodynamics during Cooling the Coalesced Clusters from Atomic Simulations

Liu

Zhang

2023

J. Phys. Chem. A

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“…Furthermore, the sintering behavior of core-shell nanoparticles in selective laser sintering was also studied. Huadian Zhang et al [20] investigated the effects of the core volume fraction, heating rate, and relaxation time at 298 K on the tensile properties of NWs formed by sintering Ti/Al core-shell nanoparticles. The tensile strength of the final sintered chain product was highly sensitive to the volume fraction of the Ti core.…”

Section: Introductionmentioning

confidence: 99%

Improvement of plastic property of Ti/Al nanowires by designing the core–shell structures

Gao,

Ding,

Liu

et al. 2023

Phys. Scr.

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Ti alloy has the disadvantages of low elastic modulus, high yield ratio, and low plasticity, therefore, improving its plasticity is very important to promote their use. In this study, the tensile behavior of Ti/Al core–shell nanowires (NWs) in the z-axis direction of single-crystal Ti with [0001] grain-oriented HCP structure and single-crystal Al with [001] grain-oriented FCC structure was investigated using molecular dynamic (MD) simulations to explore the mechanism of enhanced ductility in Ti alloy. The results indicate that the shell thickness may significantly affect the mechanical behaviors of the NWs. For the mechanical properties of core–shell NWs, Young’s modulus, ultimate tensile strength (UTS), Specific modulus, Specific strength, flow stress, and fracture strain showed sensitivity to shell thickness. Compared with core–shell NWs, single crystal Ti NW has greater strength and higher Young’s modulus, Specific strength and UTS. By contrast, core–shell NWs have better Specific modulus and plastic properties, their flow stress and fracture strain are higher than those of single crystal Ti NW. For the single crystal Ti NW, the main plastic deformation mechanisms are shear band nucleation and recrystallization. For Ti/Al core–shell NWs with shell thicknesses of 1and 2 nm, the nucleation of the twin variants replaces the dominant position of the shear bands. As the twin boundaries (TBs) expand, the dislocation slip is activated, and grain reorientation occurs, inducing the superior plastic properties of NWs. As the shell thickness increases to 3–5 nm, the interaction between the twin variants and shear bands reduces the expansion rate of the TBs, resulting in increased flow stress and fracture strain of the NWs. This study can provide theoretical guidance for the experimental study and preparation of core–shell NWs.

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“…Zhang et al explored the core size effect on the thermodynamic properties of single Ti-Al (HCP/FCC) core-shell NP during heating and freezing [10]. In our previous work, the melting and solidification behavior of the Ti-Al core-shell NPschain were studied, and the mechanical responses of the sintered chain product at room temperature were also tested [32]. The final sintering temperature was set to 800 K, which proved to be an ideal temperature for the NPs chain model with an Al shell.…”

Section: Introductionmentioning

confidence: 99%

“…The final sintering temperature was set to 800 K, which proved to be an ideal temperature for the NPs chain model with an Al shell. For such NPs chain models, the effects of the core volume fraction and thermal history were examined as the critical aspects of the final sintered product [32]. Furthermore, the advantage of using Ti as a core material is that the FCC Ti structure covered by the entire shell is assumed not to be easy to transit to HCP, compared with Ti as a shell material.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Study of Melting Behavior of Planar Stacked Ti–Al Core–Shell Nanoparticles

Zhang

Han

et al. 2022

J. Compos. Sci.

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Selective laser sintering (SLS) is one of the most commonly used methods in additive manufacturing, due to its high prototyping speed and applicability to various materials. In the present work, molecular dynamics (MD) simulations were performed to study the thermodynamic behaviors of the planar stacked nanoparticles (NPs) model and explore the potential capability of the SLS process with nano-sized metal powders in the zero-gravity space environment. A multi-particle model of titanium–aluminum (Ti–Al) core–shell NP with a particle radius of 50 Å was constructed to investigate the characteristics of the melted pattern during sintering. Two patterns with different spatial densities were considered to study the influence of particle stacking on the melting process. Various core volume fractions and heating rates were examined to investigate their effects on the quality of the final sintered product. The stacked-NPs models with core volume fractions (CVFs) of 3%, 12%, and 30% were linearly heated up to 1100 K from room temperature (298 K) with heating rates of 0.04, 0.2, 0.5, and 1.0 K ps−1. The initial fusion temperature and final sintering temperature for each stacking pattern were obtained via the validation from the radial distribution function, mean squared displacement, and the radius of the gyration analysis. The 30% CVF yields the largest neck size before the melting point, while beyond the melting point, a larger core helps delay the formation of the fully-melted products. It is observed that using the close-packed stacked-NPs model under a slow heating rate (long melting duration) would help form a stable, completely sintered product with a relatively low final sintering temperature.

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Sintered Ti/Al core/shell nanoparticles: computational investigation of the effects of core volume fraction, heating rate, and room-temperature relaxation on tensile properties

Cited by 3 publications

References 50 publications

Coalescing Dynamics between Ag₅₅ and Cu₅₅ Clusters as Well as Thermodynamics during Cooling the Coalesced Clusters from Atomic Simulations

Coalescing Dynamics between Ag₅₅ and Cu₅₅ Clusters as Well as Thermodynamics during Cooling the Coalesced Clusters from Atomic Simulations

Improvement of plastic property of Ti/Al nanowires by designing the core–shell structures

Molecular Dynamics Study of Melting Behavior of Planar Stacked Ti–Al Core–Shell Nanoparticles

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Sintered Ti/Al core/shell nanoparticles: computational investigation of the effects of core volume fraction, heating rate, and room-temperature relaxation on tensile properties

Cited by 3 publications

References 50 publications

Coalescing Dynamics between Ag55 and Cu55 Clusters as Well as Thermodynamics during Cooling the Coalesced Clusters from Atomic Simulations

Coalescing Dynamics between Ag55 and Cu55 Clusters as Well as Thermodynamics during Cooling the Coalesced Clusters from Atomic Simulations

Improvement of plastic property of Ti/Al nanowires by designing the core–shell structures

Molecular Dynamics Study of Melting Behavior of Planar Stacked Ti–Al Core–Shell Nanoparticles

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Product

Resources

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Coalescing Dynamics between Ag₅₅ and Cu₅₅ Clusters as Well as Thermodynamics during Cooling the Coalesced Clusters from Atomic Simulations

Coalescing Dynamics between Ag₅₅ and Cu₅₅ Clusters as Well as Thermodynamics during Cooling the Coalesced Clusters from Atomic Simulations