Effect of particle size on the formation of the composite structure in Ni-graphene system: atomistic simulation

Abstract

Abstract Fabrication of Ni-graphene composite with the nanoparticles of different sizes by hydrostatic pressure at 1500 K is studied by molecular dynamics simulation. The high specific surface area of crumpled graphene allow to fill its pores by metal nanoparticles and obtain composite structure at given conditions. It is observed, that temperature exceeding melting temperature of Ni nanoparticles but considerably lower than the melting temperature of graphene lead to better mixing of the structural elements. It is found, that one of the main factors in the composite fabrication is nanoparticle size. Bigger nanoparticles fully covered by graphene flakes even at high temperatures preserve its spherical shape and retard the obtaining of the composite structure. Nanoparticles of small and average size demonstrate the much better formation of the composite.