Liquid ordering induced heterogeneities in homogeneous nucleation during solidification of pure metals  

作　　者：Avik Mahata Tanmoy Mukhopadhyay Mohsen Asle Zaeem 

机构地区：[1]School of Engineering,Brown University,Providence,RI,02912,USA [2]Department of Engineering Science,University of Oxford,Oxford,OX13PJ,UK [3]Department of Aerospace Engineering,Indian Institute of Technology Kanpur,Kanpur,India [4]Department of Mechanical Engineering,Colorado School of Mines,CO,80401,USA

出　　处：《Journal of Materials Science & Technology》2022年第11期77-89,共13页材料科学技术（英文版）

基　　金：financially supported by the National Science Foundation (Nos.NSF-CMMI 1855491 and NSF-CMMI 2031800)。

摘　　要：Homogeneous crystal nucleation is prone to formation of defects and often experiences heterogeneities,the inferences of which are crucial in processing crystalline materials and controlling their physical properties. It has been debated in literature whether the associated heterogeneities are an integral part of the homogenous nucleation. In this study by integrating a probabilistic approach with large-scale molecular dynamics simulations based on the most advanced high-temperature interatomic potentials, we attempt to address the ambiguity over the sources and mechanisms of heterogeneities in homogenous nucleation during solidification of pure melts. Different classes of structured metals are investigated for this purpose,including face-centered cubic aluminum, body-centered cubic iron, and hexagonal close-packed magnesium. The results reveal, regardless of the element type or the solidified crystal structure, that the densification process of liquid metals is accompanied by short-range orderings of atoms prior to the formation of crystals, controlling the heterogeneities during homogenous nucleation.

关 键 词：Homogeneous nucleation HETEROGENEITY SOLIDIFICATION METALS Molecular dynamics simulation Probability density 

分 类 号：TG111.4[金属学及工艺—物理冶金]