Cooling rate dependence of Ni-catalyzed transformation of amorphous carbon into graphene in rapid thermal processing: An experimental and reactive molecular dynamics study

Li, Xiaowei; Li, Hanchao; Lee, Kwang-Ryeol; Wang, Aiying

doi:10.1016/j.apsusc.2020.147042

Cited by 5 publications

(3 citation statements)

References 27 publications

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“…7(b). This promotes the high-quality synthesis of graphene by tailoring the cooling rate, which has been discussed by experimental and MD results [17,33]. Only if the quenching rate is fast enough (R > 10 13.75 K/s), two regions of Ep(T) curves with different slopes are detected, which is a typical behavior of glass transition separating the liquid and the glass states.…”

Section: Resultsmentioning

confidence: 93%

“…7(b,c), obvious layered structures with the majority of sp 2 hybridization states show up for a-C structures quenched below 10 13.50 K/s, which signifies the behavior of graphitization at lower Rs. The cooling rates adopted for Ni-catalyzed transformation of a-C into graphene is from 3 to 0.15 K/ps [17], which is far below the bar of 100 K/ps.…”

Section: J U S T a C C E P T E Dmentioning

confidence: 99%

“…It is promising to customize the local microstructures of engineering components such as carbon fibers, although theoretical guidelines are getting sluggish progresses. Previously, several works [13][14][15][16][17] have been done to explain the sp 3 fractions affected by the substrate temperatures, the compressive stresses and the cooling rates, which have a strong impact on the resultant microstructures and the local structural rearrangement (in a timescale of picosecond). Besides, hydrogen [18] and nitrogen [19] have been separately referred to play an important role in promoting the polyamorphic transition of carbon.…”

Section: J U S T a C C E P T E Dmentioning

confidence: 99%

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Surface vitrification of carbon by laser treatment: Insights of glass formation from molecular dynamics

Zhang,

Yu,

Jia

et al. 2024

Journal of Advanced Ceramics

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The microstructure modification of carbon materials, such as carbon fibers and pyrolytically deposited carbon, is significant for engineering applications, yet their regulation is not an effortless task. To understand the impacts of thermal spikes from the pulse laser processing on the structure adaptation of amorphous carbon, we perform the melt quenching by molecular dynamics simulations. Our results confirm the vitrification behavior of carbon can be tuned by the cooling rate which is controlled by the thermal spikes of laser processing. Moreover, we set up a two-step way to locate the critical cooling rate of monoatomic carbon, which is refined by the sharp change of J u s t A c c e p t e d https://mc03.manuscriptcentral.com/jacer 2 environment similarity parameter. Based on this novel technique, we demonstrate that the ordering degree and the local atomic motif can be largely modified if going across a bar of 100 K/ps, which is extracted as the critical cooling rate to ensure a complete amorphization of carbon. It provides a criterion for both experimentally processing and theoretically simulating of a-C structures. Therefore this work provides guidelines on how to tune the amorphous carbon structures of engineering materials and an outlook for the wonderland of amorphous carbon materials.

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Section: Resultsmentioning

confidence: 93%

Section: J U S T a C C E P T E Dmentioning

confidence: 99%

Section: J U S T a C C E P T E Dmentioning

confidence: 99%

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Surface vitrification of carbon by laser treatment: Insights of glass formation from molecular dynamics

Zhang,

Yu,

Jia

et al. 2024

Journal of Advanced Ceramics

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Atomic insight into residual stress and microstructure evolution of amorphous carbon heterostructured films induced by multi-stage phase transformation of high-entropy alloys

Niu,

Zhou,

Zhang

et al. 2024

Surf. Sci. Tech.

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The residual stress has significant effects on the microstructure and service performance of films. With good toughness and low stacking fault energy, high-entropy alloy (HEA) can act as dopant to reduce the residual stress of films via self-plastic deformation. Nevertheless, the microscopic mechanism buried deep under the surface is difficult to study by experiments and the dynamic evolution cannot be observed, which the biggest obstacle to investigate the corresponding solutions is. In this paper, diamond-like carbon (DLC) models with different CoCrFeNi HEA doping ratios (1:2, 1:4, 1:6, and 1:8) were designed by molecular dynamics method. The effects of CoCrFeNi doping percentage on the structure and residual stress of this heterostructured films were investigated, and the mechanism of residual stress reduction was revealed. The results show that the phase transformation of HEA causes stress fluctuations in DLC films. The stress fluctuations at different orientations of the heterostructured films is gradually shifted to the right with the increase of HEA percentage, and the difference in stress level between the initial and final strain is significantly decreased. Meanwhile, when the doping ratio is 1:2, the compressive stresses inside the films is lower and the generation of stacking faults is later. With the increase of the HEA doping ratio, the proportion of C atoms with sp3 and sp2 hybridization structures is decreased significantly, and the percentages of the distorted C–C bond length and distorted C–C-C bond angle are also reduced. Therefore, HEA doping affects the number of hybrid atoms and the distribution of bond characteristics in DLC films, which leads to the decrease of the residual stress of the heterostructured films. Graphical Abstract

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Construction of graphene network in Ni matrix composites: A molecular dynamics study of densification process

Yang

Liu

et al. 2022

Carbon

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Cooling rate dependence of Ni-catalyzed transformation of amorphous carbon into graphene in rapid thermal processing: An experimental and reactive molecular dynamics study

Cited by 5 publications

References 27 publications

Surface vitrification of carbon by laser treatment: Insights of glass formation from molecular dynamics

Surface vitrification of carbon by laser treatment: Insights of glass formation from molecular dynamics

Atomic insight into residual stress and microstructure evolution of amorphous carbon heterostructured films induced by multi-stage phase transformation of high-entropy alloys

Construction of graphene network in Ni matrix composites: A molecular dynamics study of densification process

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