Simulation of metal-graphene composites by molecular dynamics: a review
Liliya R. Safina, Julia A. Baimova, Karina A. Krylova, Ramil T. Murzaev, R. R. Mulyukov
Abstract
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.