Three-body aggregation of Fe2O3 nanoparticles: A molecular dynamics simulation

[Display omitted] •MD simulations on the three-body aggregations of nanoparticulate Fe2O3.•Different mechanisms: surface diffusion, grain boundary diffusion, viscous flow.•Hcp structure converts into the amorphous structure mainly in the Brownian stage. In this paper, aggregation mechanisms of three Fe2O3 nanoparticles have been studied by molecular dynamics method. The accuracy of the Buckingham potential function is used to describe the interaction between atoms. Two simulations have been carried out including the linear initial structure and the triangle initial structure, respectively. Two types of shrinkage have been investigated to evaluate the degree of the aggregation. The small particle plays a bridge role in the aggregation of the linear structure while that of triangle structure accelerates the aggregation process. These simulation results firstly reveal the theory and the mechanism of three-body aggregation.