Critical role of surficial activity in the sintering process of TiO2 nanoparticles by molecular dynamics simulation

HZ Yang and BY Sun and YF Zhu and DQ Yin and JY Yao, POWDER TECHNOLOGY, 398, 117071 (2022).

DOI: 10.1016/j.powtec.2021.117071

The surface activity and sintering process of rutile TiO2 nanoparticles were investigated by molecular dynamics simulation. The anisotropic surface-activity was investigated for three low indexes of (111), (110) and (001) using a core-shell model for describing the sintering process. Moreover, the melting-point of TiO2 nanoparticle increased with particle size. During the aggregation of two nanoparticles of same size, the synergistic effect of surface diffusion and volumetric diffusion accomplishes the full mergence process. The results of relative density and end time showed that the sintering temperature played an insignificant role in densification process but a significant role in motivating the sintering-rate. For three nanoparticles, the void is filled mainly by one particle and the newly formed sintering neck. Our results not only deepen the understanding of sintering process for TiO2 nanoparticles at the nanoscale, but also guide the experimental research on such ceramics. (c) 2021 Elsevier B.V. All rights reserved.

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