Deposition mechanism of graphene flakes directly from graphite particles in the kinetic spray process studied using molecular dynamics simulation

Nasim, Mohammad; Vo, Truong Quoc; Mustafi, Labani; Kim, BoHung; Lee, Caroline Sunyong; Chu, Wujin; Chun, Doo‐Man

doi:10.1016/j.commatsci.2019.109091

Cited by 17 publications

(2 citation statements)

References 38 publications

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“…Interparticle cohesion is recommended for ductile materials (metals in terms of deposit growth due to plastic deformation) such as copper (Cu), aluminum (Al), nickel (Ni), and silver (Ag), etc. The cohesive effect of interfaces is considered to occur through atomic interactions, because of intimate metallurgical interaction during the transformation of the phase, while the interfacial zone is subjected to high impact collision and experiences an extreme plastic deformation rate [9][10][11][12]. By comparison, it was also possible to recognize the self-compaction, fragmentation, and the final deposit consolidation due to the interlocking and stacking of fragments, particularly for non-ductile materials e.g., ceramics.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of Dislocation Plasticity Mechanism of Nanoscale Ductile Materials in the Cold Gas Dynamic Spray Process

Oyinbo

Jen

2020

Coatings

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The dislocation plasticity of ductile materials in a dynamic process of cold gas spraying is a relatively new research topic. This paper offers an insight into the microstructure and dislocation mechanism of the coating using simulations of molecular dynamics (MD) because of the short MD simulation time scales. The nano-scale deposition of ductile materials onto a deformable copper substrate has been investigated in accordance with the material combination and impact velocities in the particle/substrate interfacial region. To examine the jetting mechanisms in a range of process parameters, rigorous analyses of the developments in pressure, temperature, dislocation plasticity, and microstructure are investigated. The pressure wave propagation’s critical function was identified by the molecular dynamics’ simulations in particle jet initiation, i.e., exterior material flow to the periphery of the particle and substrate interface. The initiation of jet occurs at the point of shock waves interact with the particle/substrate periphery and leads to localization of the metal softening in this region. In particular, our findings indicate that the initial particle velocity significantly influences the interactions between the material particles and the substrate surface, yielding various atomic strain and temperature distribution, processes of microstructure evolution, and the development of dislocation density in the particle/substrate interfacial zone for particles with various impact velocities. The dislocation density in the particle/substrate interface area is observed to grow much more quickly during the impact phase of Ni and Cu particles and the evolution of the microstructure for particles at varying initial impact velocities is very different.

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Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of Dislocation Plasticity Mechanism of Nanoscale Ductile Materials in the Cold Gas Dynamic Spray Process

Oyinbo

Jen

2020

Coatings

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“…In addition, MD allows us to investigate and elucidate the microscopic properties that cannot be observed by laboratory experiments [1]. The advantages of MD have been demonstrated as it has been used for many applications, such as nanoscale thermal management [5], nanofluidics [6], nano-machining processes [7], etc.…”

Section: Introductionmentioning

confidence: 99%

Effect of Domain Size, Boundary, and Loading Conditions on Mechanical Properties of Amorphous Silica: A Reactive Molecular Dynamics Study

Reeder

Damone

et al. 2019

Nanomaterials

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Mechanical properties are very important when choosing a material for a specific application. They help to determine the range of usefulness of a material, establish the service life, and classify and identify materials. The size effect on mechanical properties has been well established numerically and experimentally. However, the role of the size effect combined with boundary and loading conditions on mechanical properties remains unknown. In this paper, by using molecular dynamics (MD) simulations with the state-of-the-art ReaxFF force field, we study mechanical properties of amorphous silica (e.g., Young’s modulus, Poisson’s ratio) as a function of domain size, full-/semi-periodic boundary condition, and tensile/compressive loading. We found that the domain-size effect on Young’s modulus and Poisson’s ratio is much more significant in semi-periodic domains compared to full-periodic domains. The results, for the first time, revealed the bimodular and anisotropic nature of amorphous silica at the atomic level. We also defined a “safe zone” regarding the domain size, where the bulk properties of amorphous silica can be reproducible, while the computational cost and accuracy are in balance.

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Room-temperature deposition of ZnO-graphene nanocomposite hybrid photocatalysts for improved visible-light-driven degradation of methylene blue

Abd-Elrahim

Chun

2021

Ceramics International

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Deposition mechanism of graphene flakes directly from graphite particles in the kinetic spray process studied using molecular dynamics simulation

Cited by 17 publications

References 38 publications

Molecular Dynamics Simulation of Dislocation Plasticity Mechanism of Nanoscale Ductile Materials in the Cold Gas Dynamic Spray Process

Molecular Dynamics Simulation of Dislocation Plasticity Mechanism of Nanoscale Ductile Materials in the Cold Gas Dynamic Spray Process

Effect of Domain Size, Boundary, and Loading Conditions on Mechanical Properties of Amorphous Silica: A Reactive Molecular Dynamics Study

Room-temperature deposition of ZnO-graphene nanocomposite hybrid photocatalysts for improved visible-light-driven degradation of methylene blue

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