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Open AccessArticle

Graphene Adhesion Mechanics on Iron Substrates: Insight from Molecular Dynamic Simulations

1
School of Materials Science and Engineering & Key Laboratory for Anisotropy and Texture of Materials, Ministry of Education, Northeastern University, Shenyang 110819, China
2
Nuclear Engineering and Radiological Sciences, University of Michigan, Ann Arbor, MI 48109, USA
*
Authors to whom correspondence should be addressed.
Crystals 2019, 9(11), 579; https://doi.org/10.3390/cryst9110579
Received: 2 September 2019 / Revised: 21 October 2019 / Accepted: 3 November 2019 / Published: 6 November 2019
(This article belongs to the Special Issue Graphene Mechanics)
The adhesion feature of graphene on metal substrates is important in graphene synthesis, transfer and applications, as well as for graphene-reinforced metal matrix composites. We investigate the adhesion energy of graphene nanosheets (GNs) on iron substrate using molecular dynamic (MD) simulations. Two Fe–C potentials are examined as Lennard–Jones (LJ) pair potential and embedded-atom method (EAM) potential. For LJ potential, the adhesion energies of monolayer GN are 0.47, 0.62, 0.70 and 0.74 J/m2 on the iron {110}, {111}, {112} and {100} surfaces, respectively, compared to the values of 26.83, 24.87, 25.13 and 25.01 J/m2 from EAM potential. When the number of GN layers increases from one to three, the adhesion energy from EAM potential increases. Such a trend is not captured by LJ potential. The iron {110} surface is the most adhesive surface for monolayer, bilayer and trilayer GNs from EAM potential. The results suggest that the LJ potential describes a weak bond of Fe–C, opposed to a hybrid chemical and strong bond from EAM potential. The average vertical distances between monolayer GN and four iron surfaces are 2.0–2.2 Å from LJ potential and 1.3–1.4 Å from EAM potential. These separations are nearly unchanged with an increasing number of layers. The ABA-stacked GN is likely to form on lower-index {110} and {100} surfaces, while the ABC-stacked GN is preferred on higher-index {111} surface. Our insights of the graphene adhesion mechanics might be beneficial in graphene growing, surface engineering and enhancement of iron using graphene sheets. View Full-Text
Keywords: graphene; adhesion mechanics; graphene/Fe composite; surface orientation; molecular dynamics; interatomic potential graphene; adhesion mechanics; graphene/Fe composite; surface orientation; molecular dynamics; interatomic potential
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Wang, L.; Jin, J.; Yang, P.; Zong, Y.; Peng, Q. Graphene Adhesion Mechanics on Iron Substrates: Insight from Molecular Dynamic Simulations. Crystals 2019, 9, 579.

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