title: Evidence of multi-step nucleation leading to various crystallization pathways from an Fe-O-Al melt.
abstract: The crystallization process from a solution begins with nucleation, which determines the structure and size of the resulting crystals. Further understanding of multi-pathway crystallizations from solution through two-step nucleation mechanisms is needed. This study uses density functional theory to probe the thermodynamic properties of alumina clusters at high temperature and reveals the thermodynamic relationship between these clusters and the saturation levels of dissolved oxygen and aluminum in an Fe-O-Al melt. Based on the thermodynamics of cluster formation and the experimental evidence for both excess oxygen in the Fe-O-Al melt and for alumina with a polycrystalline structure in solidified iron, we demonstrate that the appearance of various types of clusters that depends on the saturation ratio determines the nucleation steps that lead to the various crystallization pathways. Such mechanisms may also be important in nucleation and crystallization from solution.
authors.affiliation: 1] Key Laboratory of Chemical Metallurgy Engineering, Liaoning Province, University of Science and Technology Liaoning, Anshan, Liaoning, 114051, China [2] School of Materials and Metallurgy, University of Science and Technology Liaoning, Anshan, 114051, China [3] Jiangxi University of Science and Technology, Ganzhou, 341000, China.
authors.forename: G C
authors.initials: GC
authors.lastname: Wang
authors.affiliation: 1] Key Laboratory of Chemical Metallurgy Engineering, Liaoning Province, University of Science and Technology Liaoning, Anshan, Liaoning, 114051, China [2] School of Materials and Metallurgy, University of Science and Technology Liaoning, Anshan, 114051, China.
authors.forename: Q
authors.initials: Q
authors.lastname: Wang
authors.affiliation: 1] Key Laboratory of Chemical Metallurgy Engineering, Liaoning Province, University of Science and Technology Liaoning, Anshan, Liaoning, 114051, China [2] School of Materials and Metallurgy, University of Science and Technology Liaoning, Anshan, 114051, China.
authors.forename: S L
authors.initials: SL
authors.lastname: Li
authors.affiliation: 1] Key Laboratory of Chemical Metallurgy Engineering, Liaoning Province, University of Science and Technology Liaoning, Anshan, Liaoning, 114051, China [2] School of Materials and Metallurgy, University of Science and Technology Liaoning, Anshan, 114051, China.
authors.forename: X G
authors.initials: XG
authors.lastname: Ai
authors.affiliation: Jiangxi University of Science and Technology, Ganzhou, 341000, China.
authors.forename: C G
authors.initials: CG
authors.lastname: Fan