Atomic-Level Mechanisms of Nucleation of Pure Liquid Metals during Rapid Cooling

To obtain a material with the desired performance, the atomic-level mechanisms of nucleation from the liquid to solid phase must be understood. Although this transition has been investigated experimentally and theoretically, its atomic-level mechanisms remain debatable. In this work, the nucleation mechanisms of pure Fe under rapid cooling conditions are investigated. The local atomic packing stability and liquid-to-solid transition-energy pathways of Fe are studied using molecular dynamics simulations and first-principle calculations. The results are expressed as functions of cluster size in units of amorphous clusters (ACs) and body-centered cubic crystalline clusters (BCC-CCs). We found the prototypes of ACs in supercooled liquids and successfully divided these ACs to three categories according to their transition-energy pathways. The information obtained in this study could contribute to our current understanding of the crystallization of metallic melts during rapid cooling.