Simulation of metal-graphene composites by molecular dynamics: a review

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.

Ni–Graphene Composite Obtained by Pressure–Temperature Treatment: Atomistic Simulations

“…Most of the previous studies on metal/graphene composites were aimed to understand the technological issues, such as fabrication of the composites or improving adhesion between graphene and metal. [15,[23][24][25][26] However, the study of the effect of morphology of the structure and the mechanical properties of metal/graphene composites are also of high importance.…”

“…This method was previously used for studying of crumpling of graphene nanoribbons, [27] CG, [5][6][7]28] polycrystalline CG, [29] metal-graphene composites. [23,30,31] In this work, several graphene/metal nanocomposites are designed and investigated after high-temperature deformation treatment. The initial size of Ni nanoparticle, the effect of DOI: 10.1002/pssr.202100429…”

Crumpled Graphene-Storage Media for Hydrogen and Metal Nanoclusters

“…The initial structure is compressed at 1000 K to obtain graphene–nickel composite material (c, c’). Composite can be fabricated under hydrostatic compression at high temperatures [ 41 , 42 , 43 , 44 ].…”

“…In the present work, the other approach to obtain the Ni-graphene composite was applied: introducing metal nanoparticles to the crumpled graphene matrix. In [ 41 , 42 , 43 , 44 ] it was shown that such composites can be obtained through compression combined with high temperatures.…”

Effect of Nanoparticle Size on the Mechanical Strength of Ni–Graphene Composites

“…Therefore, theoretical scientific research based on molecular dynamics (MD) simulation is widely used. The simulation allows us to analyze at the atomic level the dislocations evolution at the Cu/graphene interface [ 24 , 44 ], to estimate the tensile capacity of carbon nanotube/Al composites [ 45 ], to study the effect of aluminum orientation on the strengthening mechanisms of graphene/Al composites [ 46 ], and to predict the existence of metal/graphene composites based on crumpled graphene [ 39 , 47 ] and much more. Using MD simulation, it was also found that the addition of carbon materials (such as graphene or carbon nanotubes) to a metal matrix leads to its strengthening [ 26 , 48 , 49 , 50 , 51 ].…”