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.

同质晶体成核容易形成缺陷并且经常经历异质性，其推断对于加工晶体材料和控制它们的物理性质至关重要。相关的异质性是否是同质成核的组成部分，在文献中一直存在争议。在这项研究中，通过将概率方法与基于最先进的高温原子间势的大规模分子动力学模拟相结合，我们试图解决纯熔体凝固过程中同质成核异质性来源和机制的模糊性。为此目的研究了不同类别的结构化金属，包括面心立方铝、体心立方铁和六方密堆积镁。结果显示，