Graphitization of amorphous carbon by swift heavy ion impacts: Molecular dynamics simulation

Kupka, K.; Leino, Aleksi A.; Ren, Wei; Vázquez, Henrique; Åhlgren, E. H.; Nordlund, K.; Tomut, M.; Trautmann, C.; Kluth, Patrick; Toulemonde, M.; Djurabekova, Flyura

doi:10.1016/j.diamond.2018.01.015

Cited by 11 publications

(11 citation statements)

References 33 publications

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“…respectively. Compared with the previous results [19,20], the DLC structure in the present study is relatively loose and with lower density.…”

Section: Dlc Depositioncontrasting

confidence: 93%

“…We employed graphite lattice parameters from [38,39]. For a-C lattice, we used the same parametrization as in previous work [20] . For diamond, the electronic parameters were calculated as in [40], and the lattice ones were obtained from [38,41].…”

Section: Simulation Setup For Shi Irradiationmentioning

confidence: 99%

“…The way to determine the track radius in bulk materials, such as DLC and diamond, we used the format of Fermi function to fit sp 3 fraction in them along the radius direction, which can be expressed as [20,42]:…”

Section: Simulation Setup For Shi Irradiationmentioning

confidence: 99%

“…Kupka et al investigated the formation of 5-and 7-element carbon rings after the interaction between SHI and DLC [20]. Although the effects of SHIs on graphene and DLC have been widely investigated, there are still some problems that have to be resolved.…”

Section: Introductionmentioning

confidence: 99%

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Molecular dynamics simulation of the effects of swift heavy ion irradiation on multilayer graphene and diamond-like carbon

Liu

Muíños

Nordlund

et al. 2020

Applied Surface Science

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As a promising material used in accelerators and in space in the future, it is important to study the property and structural changes of graphene and diamond-like carbon on the surface as a protective layer before and after swift heavy ion irradiation, although this layer could have a loose structure due to the intrinsic sp 2 surrounding environment of graphene during its deposition period. In this study, by utilizing inelastic thermal spike model and molecular dynamics, we simulated swift heavy ion irradiation and examined the track radius in the vertical direction, as well as temperature, density, and sp 3 fraction distribution along the radius from the irradiation center at different time after irradiation. The temperature in the irradiation center can reach over 11000 K at the beginning of irradiation while there would be a low density and sp 3 fraction area left in the central region after 100 ps. Ring analysis also demonstrated a more chaotic cylindrical region in the center after irradiation. After comprehensive consideration, diamond-like carbon deposited by 70 eV carbon bombardment provided the best protection.

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“…respectively. Compared with the previous results [19,20], the DLC structure in the present study is relatively loose and with lower density.…”

Section: Dlc Depositioncontrasting

confidence: 93%

Section: Simulation Setup For Shi Irradiationmentioning

confidence: 99%

Section: Simulation Setup For Shi Irradiationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Molecular dynamics simulation of the effects of swift heavy ion irradiation on multilayer graphene and diamond-like carbon

Liu

Muíños

Nordlund

et al. 2020

Applied Surface Science

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“…MD simulations of carbon deposition on diamond performed with the Tersoff or adaptive intermolecular reactive empirical bond-order potential have elucidated the effect of deposition parameters on the a-C film structure [21][22][23] . Graphitization of a-C films due to thermal annealing or ion bombardment has also been investigated in MD studies that used the modified Brenner and Tersoff potentials to model atomic interaction [24][25][26] . The former studies have provided important information about the growth and graphitization of ultrathin a-C films, which is difficult, if not impossible, to obtain experimentally.…”

Section: Structure Evolution During Deposition and Thermal Annealing mentioning

confidence: 99%

Structure evolution during deposition and thermal annealing of amorphous carbon ultrathin films investigated by molecular dynamics simulations

Wang

Komvopoulos

2020

Sci Rep

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The evolution of the structure of amorphous carbon (a-C) films during deposition and thermal annealing is of significant interest from both the materials science and application perspectives. However, despite the voluminous literature of studies dealing with the deposition and physical properties of a-C films, basic understanding of the structure evolution due to phase change during film growth and heating is fairly sparse and empirical, presumably due to the lack of high-resolution instruments that can probe structural changes at the atomic and molecular levels in real time. Molecular dynamics (MD) is a powerful computational method for studying atomic/molecular-scale movement and interactions. Thus, the objective of this study was to perform MD simulations that provide insight into changes in the structure of ultrathin a-C films during deposition and annealing. Simulation results reveal a multi-layer film structure, even for a-C films as thin as ~20 Å, the existence of a deposition energy that yields a-C films with the highest sp3 content, the transient and steady-state stages of the structure evolution during annealing at different temperatures, and the changes in the hybridization state (mainly in the bulk layer) encountered during annealing at elevated temperatures. The MD results of this study are of particular importance to applications where the deposition conditions and operation temperature affect the structure and, in turn, the physical properties of ultrathin a-C films used as protective overcoats.

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Molecular dynamics simulations of reactive neutral chemistry in an argon‐methane plasma

Kandjani

Brault

Mikikian

et al. 2022

Plasma Processes & Polymers

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Molecular dynamics simulations are performed to study the reactions in the volume of a low-pressure methane plasma diluted in argon. In the first step, a 1D fluid model is used to determine the initial molar fractions of initial species. The obtained composition thus becomes the input for the reactive molecular dynamics simulations. The study is carried out at 300, 400, 500, and 1000 K. Increasing the temperature increases the range of different molecules formed. The time evolution of C 2 H and CH 3 and the different reaction pathways leading to larger molecules show that C 2 H is the main precursor and CH 3 is the main intermediate precursor for the formation of large molecules.

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Graphitization of amorphous carbon by swift heavy ion impacts: Molecular dynamics simulation

Cited by 11 publications

References 33 publications

Molecular dynamics simulation of the effects of swift heavy ion irradiation on multilayer graphene and diamond-like carbon

Molecular dynamics simulation of the effects of swift heavy ion irradiation on multilayer graphene and diamond-like carbon

Structure evolution during deposition and thermal annealing of amorphous carbon ultrathin films investigated by molecular dynamics simulations

Molecular dynamics simulations of reactive neutral chemistry in an argon‐methane plasma

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