Implementation of hybrid Monte Carlo and molecular dynamics in nickel carbide production: recipe for graphene growth formation

Syuhada, Ibnu; Rosikhin, Ahmad; Marimpul, Rinaldo; Noor, Fatimah A.; Winata, Toto

doi:10.1088/2053-1591/aa5a96

Cited by 1 publication

(2 citation statements)

References 28 publications

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“…The comparison between two structures reveals that the annealing process allowed carbon atoms to diffuse and accumulate on two large surfaces, while most nickel atoms were located between the two carbon layers. These results are consistent with the previous research that proved carbon atoms prefer to gather in groups rather than diffuse randomly in Ni–C alloys . The mean square displacement (MSD) in Figure b proves that the separation of nickel and carbon atoms is caused by their different diffusion abilities.…”

Section: Resultssupporting

confidence: 92%

“…These results are consistent with the previous research that proved carbon atoms prefer to gather in groups rather than diffuse randomly in Ni−C alloys. 34 The mean square displacement (MSD) in Figure 3b proves that the separation of nickel and carbon atoms is caused by their different diffusion abilities. Since the slope of the MSD represents the diffusion coefficient, carbon atoms had a large diffusion coefficient at the beginning of annealing, seeing that the slope of the carbon MSD is large.…”

Section: Resultsmentioning

confidence: 88%

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Diffusion, Nucleation, and Self-Optimization in the Forming Process of Graphene in Annealed Nickel–Carbon Alloy

Zhou

et al. 2017

J. Phys. Chem. C

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Reactive molecular dynamics simulation is used to explore the forming mechanism of graphene in an annealed nickel–carbon alloy. Results show that after internal carbon atoms diffuse to the surface of the alloy spontaneously with a large diffusion coefficient, graphene nuclei are formed due to the catalysis of nickel atoms. The nuclei can grow into large graphene and then the large graphene optimizes itself when annealing time is sufficient, accompanied by some nickel–carbon compounds and unstable nickel clusters in this alloy. The substrate, carbon concentration, annealing temperature, and alloy thickness could affect the morphology of the obtained graphene. Our simulation provides insight into the structural evolution of annealed nickel–carbon alloys at the atomistic level and will be valuable to the preparation of graphene.

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Section: Resultssupporting

confidence: 92%

Section: Resultsmentioning

confidence: 88%