Aggregation behavior and structural properties of Ti3Al nanoparticles

TH Gao and LL Liu and LX Li and Z Zhang and Z Tian and YC Liang and YK Peng, MRS COMMUNICATIONS (2023).

DOI: 10.1557/s43579-023-00472-w

Molecular dynamic (MD) simulations were used to investigate the aggregation process of Ti3Al nanoparticles (NPs) of varying sizes. The aggregation behavior of Ti3Al NPs can be divided into four stages: stable contact, slow aggregation, fast aggregation, and uniform diffusion. A liquid bridge was formed in aggregation stage between two NPs and disappears in diffusion stage. The different shrinkage ratio reveals that rapid aggregation, melting, and completion of aggregation do not occur simultaneously. Moreover, the sintering neck is less stable for Ti3Al NPs with a radius of 50 angstrom due to plastic deformation, resulting in a slow aggregation phase.

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