Molecular dynamics simulation of crumpled graphene filled with Ni nanoparticles

Abstract

Abstract Graphene-nickel composites are novel structures with improved properties intensively studied in the last decades. In the present work, molecular dynamics simulation is used to study the process of formation of a composite obtained from well-known crumplec graphene mixed with Ni nanoparticles on the atomistic level. To obtain the composite from initially separated structural units, hydrostatic compression at elevated temperatures is applied. As it is found, the composite structure can be obtained only at high temperatures ir 1200 < T < 1500 K range. Numerical tensile tests showed that the higher is the temperature during hydrostatic compression, the smaller is the pore size at the final stage of tension. Compression at high temperature leads to the formation of new chemical bonds between graphene flakes, supports the spread of Ni atoms inside the graphene structure and results in a formation of an excellent composite structure.