Abstract
In this paper, molecular dynamics (MD) simulations have been used to investigate the sintering process of nanoparticulate Fe2O3 at 300 K and 1300 K. The main growth mechanism of the sintering neck is the surface atom diffusion with the diffusion coefficient of O (DO = 0.00417 nm2/ps) and Fe (DFe = 0.00333 nm2/ps), respectively. It is proposed to evaluate the sintering degree by the effective sintering area (Ae) and the effective sintering volume (Ve). The migration mechanism of the atom at different stages is further explored by the atomic displacement vector diagram. The evolution of crystal structure has also been observed by the common neighbor analysis. The crystal structure gradually changed from HCP and BCC structures to amorphous structures with a proportion of 66%.
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