Morphological aspect of crystal nucleation in wall-confined supercooled metallic film

In this paper, we simulate the nucleation and growth of crystalline nuclei in a molybdenum film cooled at different rates confined between two amorphous walls. We also compare the results for the wall-confined and wall-free systems. We apply the same methodology as in the work (Kirova and Pisarev 2019J. Cryst. Growth528125266) which is based on reconstructing the probability density function for the largest crystalline nucleus in the system. The size of the nucleus and the asphericity parameter are considered as the reaction coordinates. We demonstrate that in both the free and confined systems there are two mechanisms of crystal growth: the attachment of atoms to the biggest crystal from the amorphous phase and the merging of the biggest crystal cluster with small ones (coalescence). We show that the attachment mechanism is dominant in the melt cooled down at a slower rate, and the mechanism gradually shifts to coalescence as cooling rate increases. We also observe the formation of long-lived crystal clusters and demonstrate that amorphous walls do not affect their geometric characteristics. However, system confined between walls demonstrates higher glass-forming ability.

Automated summary

The study simulated the nucleation and growth of crystalline nuclei in a molybdenum film cooled between two amorphous walls, comparing the results for wall-confined and wall-free systems. It found two mechanisms of crystal growth in both free and confined systems, with the dominant mechanism shifting from attachment to coalescence as the cooling rate increases. The presence of amorphous walls did not affect the geometric characteristics of long-lived crystal clusters, but the system confined between walls showed higher glass-forming ability.