Atomic‐Level Mechanisms of Nucleation of Pure Liquid Metals during Rapid Cooling |
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| Authors: | Dr. Jiajia Han Prof. Cuiping Wang Prof. Xingjun Liu Dr. Yi Wang Prof. Zi‐Kui Liu Prof. Jianzhong Jiang |
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| Affiliation: | 1. Department of Materials Science and Engineering, College of Materials, Xiamen University, Xiamen, P. R. China;2. Collaborative Innovation Center of Chemistry for Energy Materials, Xiamen University, Xiamen, P. R. China;3. Department of Materials Science and Engineering, Pennsylvania State University, Pennsylvania, USA;4. 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, P. R. China |
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| 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. |
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| Keywords: | amorphous materials cluster compounds density functional calculations glasses liquids |
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