Effects of undercooling on atomic crystallization behaviors and growth mechanisms of pure metals

The atomic crystallization behaviors at the crystal-melt interfaces in a broad range of undercoolings are investigated by molecular dynamics simulations for two representative pure metals, FCC Cu and BCC Ta. Results show that the atomic transformation displacements against temperature for both metals have the same trend, i.e., increasing significantly as temperature goes up at small undercooling and keeping invariant at large undercooling. By classifying the interfacial atomic attachment behaviors into ballistic and diffusive motions based on the displacement analysis, it is found that the crystal growth of both metals involves many ballistic attachments, and a small increment of diffusive attachments at the Ta interface leads to a significant energy barrier for crystallization comparing to that of Cu. The temperature effects on the interfacial structures and atomic dynamics to attach onto the crystal are also studied in detail, and their correlations with the different growth mechanisms at low and deep undercoolings are disclosed. Finally, the crystallization rate is proved to be dominated by the atomic transformation displacement and interfacial atomic movement rate for either metal, rather than the atomic thermal velocity or liquid diffusion coefficient. Published under an exclusive license by AIP Publishing.

Automated summary

The atomic crystallization behaviors at the crystal-melt interfaces in FCC Cu and BCC Ta metals were investigated using molecular dynamics simulations. The study revealed the presence of ballistic attachments during crystal growth, with a small increment of diffusive attachments at the Ta interface leading to a significant energy barrier for crystallization. Additionally, it was found that the crystallization rate is mainly influenced by atomic transformation displacement and interfacial atomic movement rate.