Abstract
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 prop-erties.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 magne-sium.The results reveal,regardless of the element type or the solidified crystal structure,that the densi-fication process of liquid metals is accompanied by short-range orderings of atoms prior to the formation of crystals,controlling the heterogeneities during homogenous nucleation.
基金项目
National Science Foundation(NSF-CMMI1855491)
National Science Foundation(NSF-CMMI2031800)
Extreme Science and Engineering Discovery Environment XSEDE(awardTG-DMR140008)
NETL
NSTL
维普
万方数据