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

Jiajia Han, Cuiping Wang, Xingjun Liu, Yi Wang, Zi Kui Liu, Jianzhong Jiang

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)3916-3927
Number of pages12
JournalChemPhysChem
Volume16
Issue number18
DOIs
StatePublished - Dec 21 2015

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

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