Abstract
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.
Highlights
Graphene, a single layer of graphite, possesses an intrinsic strength of 130 GPa [1,2], Young’s modulus of 1.0 Tpa [3] and many other extraordinary physical and chemical properties [4,5,6], as well as a wide range of applications [7]
FP calculations can provide some material properties at an atomic scale, they limit the size of the studied system to only a few hundred atoms, where system size may play a significant role on adhesion energy of graphene and metals [27], resembling J-integral at crack propagation
In our previous work [30], we studied the mechanical properties of graphene nanosheet (GN)-reinforced iron matrix composite by molecular dynamic (MD) simulation and the results showed that when the graphene nanosheets (GNs) was parallel to the
Summary
A single layer of graphite, possesses an intrinsic strength of 130 GPa [1,2], Young’s modulus of 1.0 Tpa [3] and many other extraordinary physical and chemical properties [4,5,6], as well as a wide range of applications [7]. FP calculations can provide some material properties at an atomic scale, they limit the size of the studied system to only a few hundred atoms, where system size may play a significant role on adhesion energy of graphene and metals [27], resembling J-integral at crack propagation. This limitation could be overcome by employing the MD method, but the MD results strongly depend on the accuracy of interatomic potential. The bilayer or trilayer graphene are of interest due to their tunable band gaps, which are crucial in transistor applications [17]
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