Reactivity-Controlled Aggregation of Graphene Nanoflakes in Aluminum Matrix: Atomistic Molecular Dynamics Simulation

Aluminum graphene nanoflakes composite depicts many useful properties such as excellent mechanical strength, lightweight, high electrical, thermal properties, etc. Aggregation and dispersion of graphene nanoflakes in aluminum matrix highly influence the above-mentioned properties. In this paper, aggregation of graphene nanoflakes in aluminum matrix has been studied using molecular dynamics simulation. During simulations, adaptive intermolecular reactive empirical bond order (AIREBO) and embedded atom method force field were used for graphene nanoflakes and aluminum, respectively. AIREBO potential is capable of reproducing sp²–sp² (covalent) bond formation or breaking between the reactive edge of graphene nanoflakes. The reactive edges of graphene nanoflakes form covalent bond with the neighboring graphene that produces a unique interconnected network in aluminum matrix. However, reactivity of graphene edge exclusively depends on the interfacial interaction between graphene and aluminum. Further, interfacial interactions significantly influence the crystallization temperature of aluminum. The adaptive common neighbor analysis, radial distribution function, mean square displacement, solvent-accessible surface area, and potential energy evolution have been used to characterize the properties of aluminum graphene nanoflakes composite. The results of this study may provide a comprehensive understanding of the interfacial properties of graphene aluminum nanocomposites, which help to improve the performance of nanocomposites materials.