Mechanical Behaviors of Si/CNT Core/Shell Nanocomposites under Tension: A Molecular Dynamics Analysis

Shim, Jee Soo; Lee, Gi Hun; Cui, Cheng Yu; Beom, Hyeon Gyu

doi:10.3390/nano11081989

Cited by 5 publications

(3 citation statements)

References 52 publications

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“…The most promising part occurs at low Young'modulus (E < 5 GPa), where some part of the swelling seems absorbed by the softness of particles, presenting an eventual way to limit the breathing by reducing the particles stiffness. Nevertheless, in practice, the material used for anode is located at much higher range of Young's modulus (E > 5 GPa, 73,74 colored rectangle in Fig. 6b), where the system rigidity becomes such that little breathing changes occurs.…”

Section: Resultsmentioning

confidence: 99%

Breathing of a Silicon-Based Anode: Mechanical Discrete Approach Using DEM

Boivin,

Mathieu,

Porcher

et al. 2024

J. Electrochem. Soc.

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Silicon is one of the most considered solutions to improve lithium-ion battery technology. Nevertheless, silicon shows a huge expansion, leading to a significant “breathing” of electrodes during cycling, i.e. a succession of swelling and shrinking. Irreversible volume changes are observed and conjectured to be related to microstructure changes. However, current publications addressing the modelling aspects mainly use analytical or continuous models. Thus, this study aims to apply discrete element method (DEM), a granular dynamics numerical tool, on a silicon-based anode in order to consider the complex internal microstructure and the associated micro-mechanics. In particular, a sample of anode was created using the DEM software LIGGGHTS and simplified linear breathing laws of particles were implemented. The global approach follows successive sensitivity analysis of granular/contact parameters to evaluate individually their capacity to reproduce more finely the observed breathing behaviour. So far, it is found that the breathing amplitude is mostly influenced by the silicon fraction and the breathing irreversibility by particles stickiness. The rigidity of particles also had a decreasing influence on swelling amplitude, but only for low values, far from practical ones, and the silicon content within the anode presented a linear influence on the swelling amplitude.

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Section: Resultsmentioning

confidence: 99%

Breathing of a Silicon-Based Anode: Mechanical Discrete Approach Using DEM

Boivin,

Mathieu,

Porcher

et al. 2024

J. Electrochem. Soc.

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“…Silicon generally exhibits brittle properties, but it has been confirmed that silicon nanowires of a certain size or less cause ductile transition [ 9 ]. Additionally, it was also confirmed that the ductile transition section expanded further when the silicon nanowire was wrapped by CNT [ 10 ]. Based on these results, an atomistic simulation is a useful tool for comprehensively analyzing the nonlinear behavior of nanomaterials.…”

Section: Introductionmentioning

confidence: 87%

Atomistic Investigation on the Blocking Phenomenon of Crack Propagation in Cu Substrate Reinforced by CNT

Shim

Beom

2023

Nanomaterials

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Recently, many researchers in the semiconductor industry have attempted to fabricate copper with carbon nanotubes for developing efficient semiconductor systems. In this work, tensile tests of a carbon-nanotube-reinforced copper specimen were conducted using the molecular statics method. The copper substrate utilized in the tensile tests had an edge half-crack, with the carbon nanotube located on the opposite side of the copper substrate. Subsequently, the effects of carbon nanotube radius were investigated. The mechanical properties of the copper/carbon nanotube composite were measured based on the simulation results, which indicated that the atomic behavior of the composite system exhibited the blocking phenomenon of crack propagation under tension. The fracture toughness of the composite system was measured using the Griffith criterion and two-specimen method, while the crack growth resistance curve of the system was obtained by varying the crack length. This study demonstrated that the mechanical reliability of copper can be improved by fabricating it with carbon nanotubes.

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“…For small structures on the scale of nanometers, the intermolecular van der Waals (vdW) interaction can play a leading role in some cases [1]. Since their discovery, carbon nanotubes (CNTs) have shown great application prospects in various fields with their excellent physical and mechanical properties [2][3][4][5].…”

Section: Introductionmentioning

confidence: 99%

The Cohesive Energy and Vibration Characteristics of Parallel Single-Walled Carbon Nanotubes

Wang

Chen

2021

Molecules

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Based on the van der Waals (vdW) interaction between carbon atoms, the interface cohesive energy between parallel single-walled carbon nanotubes was studied using continuous mechanics theory, and the influence of the diameter of carbon nanotubes and the distance between them on the cohesive energy was analyzed. The results show that the size has little effect on the cohesive energy between carbon nanotubes when the length of carbon nanotubes is over 10 nm. At the same time, we analyzed the cohesive energy between parallel carbon nanotubes with the molecular dynamics simulation method. The results of the two methods were compared and found to be very consistent. Based on the vdW interaction between parallel carbon nanotubes, the vibration characteristics of the two parallel carbon nanotube system were analyzed based on the continuous mechanical Euler-beam model. The effects of the vdW force between carbon nanotubes, the diameter and length of carbon nanotubes on the vibration frequency of carbon nanotubes was studied. The obtained results are helpful in improving the understanding of the vibration characteristics of carbon nanotubes and provide an important theoretical basis for their application.

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Mechanical Behaviors of Si/CNT Core/Shell Nanocomposites under Tension: A Molecular Dynamics Analysis

Cited by 5 publications

References 52 publications

Breathing of a Silicon-Based Anode: Mechanical Discrete Approach Using DEM

Breathing of a Silicon-Based Anode: Mechanical Discrete Approach Using DEM

Atomistic Investigation on the Blocking Phenomenon of Crack Propagation in Cu Substrate Reinforced by CNT

The Cohesive Energy and Vibration Characteristics of Parallel Single-Walled Carbon Nanotubes

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