Ni nanoparticle on a graphene substrate, inside the fullerene and carbon nanotube was studied by molecular dynamics simulation technique. Morse interatomic potential have been used for Ni-Ni and Ni-C interactions, and AIREBO potential has been used for CC interaction. The pairwise Morse potential was chosen for the description of the Ni-C interaction because of its simplicity. It is shown that Morse potential can satisfactory reproduce the properties of graphene-nickel system. The effect of boundary conditions on the interaction of Ni nanoparticle and graphene sheet are investigated. It is shown, that if the edges of graphene plane are set to be free, coverage of Ni nanoparticle by graphene or just crumpling of graphene is observed depending on the size of nanoparticle. It is found, that Ni nanoparticle tend to attach to the carbon surface-graphene plane or the shell of fullerene and nanotube. Moreover, Ni nanoparticle induce the deformation of the surface of carbon polymorph. The obtained results are potentially important for understanding of the fabrication of metal-carbon composites and interaction between graphene and metal nanoparticles in such a system.

Fabrication of Ni-graphene composite by hydrostatic pressure at finite temperatures or by the subsequent annealing is studied by molecular dynamics simulation. Crumpled graphenethe network of folded and crumpled graphene flakes connected by van-der-Waals bondsis chosen as the matrix for Ni nanoclusters. It is found that hydrostatic compression at zero or room temperature cannot lead to the formation of the composite structure. Even strongly compressed crumpled graphene after unloading returned to the initial state of separated graphene flakes. However, annealing of the compressed structure at high temperature leads to the appearance of the valent bonds between neighbouring flakes. Simultaneously, hydrostatic compression at high temperature between 1000 and 2000 K leads to the better mixing of Ni atoms inside the structure and to the formation of strong covalent bonds between neighbouring flakes.

Fabrication of the new composite materials with improved mechanical characteristics is of high interest nowadays. Simulation methods can considerably improve understanding of the interaction between the graphene and metal phase, even in the atomistic level. In the present work, the simulation of graphene-metal composites by molecular dynamics is reviewed. Both experiments and simulation results have shown that the metal matrix can be reinforced with graphene flakes, and the overall mechanical properties of the final composite structure can be significantly improved. Two basic types of metal-graphene composite structures are considered: (i) metal matrix strengthens by graphene flakes and (ii) crumpled graphene (the porous structure that consists of crumpled graphene flakes connected by van der Waals forces) as the matrix for metal nanoparticles. Several different types of interatomic potentials like pairwise Lennard-Jones or Morse or complex bond order potentials for the description of metal-carbon interaction are presented and discussed. It is shown that even simple interatomic potentials can be effectively used for the molecular dynamics simulation of graphene-metal composites. Particular attention is paid to graphene-Ni composites obtained by deformation and heat treatment from crumpled graphene with pores filled with Ni nanoparticles. It is shown, that high-temperature compression can be effectively used for the fabrication of the graphene-Ni composite with improved mechanical properties.

The incorporation of metal nanoparticles into novel carbon structures, such as crumpled graphene (CG), is a promising way to obtain a composite with better mechanical properties. Molecular dynamics simulation is used to investigate the deformation behavior of Ni–graphene composites, obtained by high‐temperature treatment, under uniaxial tension. The effect of temperatures between 1000 and 2000 K as well as the effect of nanoparticle size and anisotropy of the structure on the mechanical properties of the composite are studied. It is found that temperature from 1000 to 2000 K slightly affects the process of composite formation under hydrostatic compression. During the elastic regime of tension of the composite, the same values of Young's modulus are found for structures obtained at different temperatures. However, the ratio of nickel and carbon atoms considerably affects the mechanical properties under uniaxial tension: the less the number of Ni atoms, the higher the composite strength. Two of the three considered morphologies demonstrate close Young modulus and high strength. It is shown that the important advantage of the proposed structure is its homogeneity, which results in almost isotropic deformation. The obtained results open new prospects in using CG for composite fabrication.