Strength of Graphene-Coated Ni Bi-Crystals: A Molecular Dynamics Nano-Indentation Study.

Nanoindentation simulations are performed for a Ni(111) bi-crystal, in which the grain boundary is coated by a graphene layer. We study both a weak and a strong interface, realized by a 30 ∘ and a 60 ∘ twist boundary, respectively, and compare our results for the composite also with those of an elemental Ni bi-crystal. We find hardening of the elemental Ni when a strong, i.e., low-energy, grain boundary is introduced, and softening for a weak grain boundary. For the strong grain boundary, the interface barrier strength felt by dislocations upon passing the interface is responsible for the hardening; for the weak grain boundary, confinement of the dislocations results in the weakening. For the Ni-graphene composite, we find in all cases a weakening influence that is caused by the graphene blocking the passage of dislocations and absorbing them. In addition, interface failure occurs when the indenter reaches the graphene, again weakening the composite structure.