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

doi:10.1002/cphc.201500699

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

Chemphyschem. 2015 Dec 21;16(18):3916-27. doi: 10.1002/cphc.201500699. Epub 2015 Nov 18.

Authors

Jiajia Han¹, Cuiping Wang¹, Xingjun Liu^{2

3}, Yi Wang⁴, Zi-Kui Liu⁴, Jianzhong Jiang⁵

Affiliations

¹ Department of Materials Science and Engineering, College of Materials, Xiamen University, Xiamen, 361005, P. R. China.
² Department of Materials Science and Engineering, College of Materials, Xiamen University, Xiamen, 361005, P. R. China. lxj@xmu.edu.cn.
³ Collaborative Innovation Center of Chemistry for Energy Materials, Xiamen University, Xiamen, 361005, P. R. China. lxj@xmu.edu.cn.
⁴ Department of Materials Science and Engineering, Pennsylvania State University, University Park, Pennsylvania, 16802, USA.
⁵ International Center for New-Structured Materials (ICNSM), Laboratory of New-Structured Materials, State Key Laboratory of Silicon, Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou, 310027, P. R. China.

PMID: 26502833
DOI: 10.1002/cphc.201500699

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.

Keywords: amorphous materials; cluster compounds; density functional calculations; glasses; liquids.