Relating nucleation to dynamical and structural heterogeneity in supercooled liquid metal

Molecular dynamics (MD) simulation has been adopted to study the dynamical properties and structural transition of supercooled liquid Ni near the crystalline temperature. Dynamical heterogeneity properties have been investigated by characterizing relaxation time dependence of the dynamics parameter such as mean square displacement (MSD) or non-Gaussian parameter (NGP). After undergoing the first plateau, MSD curve shows a second plateau that emerges at the temperature of 1090 K. The non-diffusive rearrangement suggests the nuclei forming and crystalline growth. The pair analysis (PA) technique as well as visual inspection has been performed to explore the structure of nuclei. We found the face centered cubic (FCC) cluster made up of twelve 1421 bonded pairs plays an important role in the nucleation and crystalline growth. Our simulation provides an atomistic understanding on how the dynamics and structure of supercooled liquids evolves in the crystalline formation