Computer simulation of heating of nickel films on two-layer graphene

Галашев, А. Е.

doi:10.1134/s1063783414050102

Cited by 6 publications

(4 citation statements)

References 21 publications

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“…Thus, the transferability of this model raises some doubts. A number of recent studies used the sum of pair Morse terms for the description of carbon-nickel interaction [16,17,[35][36][37]]…”

Section: Computational Detailsmentioning

confidence: 99%

“…Thus, the transferability of this model raises some doubts. A number of recent studies used the sum of pair Morse terms for the description of carbon–nickel interaction [16, 17, 35–37]

U^{normalC - normalNi} = \sum U_{0} [{(1 - {normale}^{- β (r^{C - Ni} - R_{e})})}^{2} - 1],

where the summation is performed for all carbon–nickel atomic pairs, r C–Ni is the distance between the carbon and the nickel atom, U 0 , β , and R e are the fitting parameters. It was shown that the different values of these parameters led to the qualitatively different interaction character between the nickel nanoparticle and the carbon nanotube [29].…”

Section: Computational Detailsmentioning

confidence: 99%

“…Nickel strongly affects the mechanical [12][13][14] and thermal [15] properties of the pristine nanotubes. Molecular dynamics (MD) studies of nickel-coated graphene also reveal the influence of nickel on the kinetic and mechanical properties of graphene sheet [16][17][18]. Galashev et al [16,18] show that the nickel films on graphene retain their stability even at very high temperatures up to 1800 K.…”

Section: Introductionmentioning

confidence: 99%

“…This fact confirms that the nickel-coated sheets tend to become crumpled with the curvature radius of several nanometres instead of remain flat. However, in the previous calculations [16][17][18] the authors considered the absolutely flat sheet under periodical boundary conditions that is not suitable for crumpling modelling. At the same time, graphene on the rigid substrate not always remains flat [20][21][22][23][24][25][26][27].…”

Section: Introductionmentioning

confidence: 99%

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Molecular dynamics simulation of nickel‐coated graphene bending

Katin¹,

Prudkovskiy

Maslov³

2018

Micro & Nano Letters

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The work presents a force field molecular dynamics study of nickel-coated graphene sheet bending at temperatures 300 and 1300 K. Nickel film is represented by nickel atoms located above the centres of carbon hexagons. Parameters for carbon-nickel interaction are fitted with regard to the accurate density functional calculations. Unstrained or flat configuration of the nickel-graphene system is found to be energetically unfavourable for the considered temperatures. Two types of curvatures are taken into account. Positive curvature is characterised by the nickel atoms located closer to the bending axis than the carbon ones, and negative curvature corresponds to the reverse atomic positions. It is found that the equilibrium radius for the curved nickel-graphene complex with the negative curvature is less than the corresponding value for the positive one. However, in both cases the equilibrium curvature radius of nickel-coated graphene is of the order of several nanometres. It is shown that both temperature and bending directions (zigzag and armchair) weakly affect the bending energy and do not change the equilibrium radius. Bending behaviour of the system is defined by the carbon-nickel interaction rather than the individual properties of isolated graphene and nickel films.

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Section: Computational Detailsmentioning

confidence: 99%

“…Thus, the transferability of this model raises some doubts. A number of recent studies used the sum of pair Morse terms for the description of carbon–nickel interaction [16, 17, 35–37]