Molecular dynamics simulation of solidification epitaxial growth in a nanoscale molten pool

L Zhan and NH Li and XG Qin, NANOSCALE ADVANCES, 5, 943-954 (2023).

DOI: 10.1039/d2na00419d

In the hot working process, the liquid metal part formed by the heat source on the workpiece is known as molten pool. Since the solidification process of the molten pool determines the mechanical properties of the structure after hot working, the molten pool solidification under the condition of rapid solidification has attracted the attention of researchers. In thisstudy, to understand the influence of the microstructure and morphology of the base metal on the solidification of the molten pool, a simulation system of epitaxial growth during the solidification of the molten pool is established based on molecular dynamics (MD), and the details of the epitaxial growth of the molten pool solidification are dynamically monitored. The results show that the nano molten pool produces two atomic layers of pre-melting on the base metal before solidification, and then, the molten pool continues to grow with the exposed and ordered atoms of the base metal as the nuclei. The transformation process of the final obtained solidification morphology is consistent with the results observed by in situ TEM experiments. These phenomena reveal the mutual guidance between the molten pool and the base metal during the solidification of the molten pool as well as the genetic effect of the parent metal on the crystallization of the molten pool. In addition, the crystal growth of molten pool solidification follows the growth pattern of directional solidification, from equiaxed to columnar, but the average grain size of each zone is smaller than that of directional solidification. Even the nucleation rate and dislocation density are an order of magnitude higher than in directional solidification. Therefore, the simulation results lay a foundation for the in-depth study of the molten pool solidification process at the atomic scale.

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