Atomic Cluster Aggregates in Nucleation of Solid Alumina Inclusion in the Aluminum Deoxidation for Liquid Iron

摘要: Nucleation plays a decisive role in determining the structure and size distribution of solid inclusion particle liquid iron. The literature does not yet provide clear picture about pathway leading to alumina from main confusion surrounds little-known structures thermodynamic properties metastable phase (MAP) that appear nucleation inclusion. In this work, it is suggested MAP could Al-deoxidation reaction, based on summaries analysis terms various equilibrium experimental results modeling Al deoxidation iron since 1950s. species MAP, atomic cluster aggregates (AACAs), are calculated by density functional theory (DFT) methods. thermodynamics formation transformation AACAs shows with O contents measured experiments for It residual O, which cannot nucleate, form Al-deoxidized can be concluded intermediates structural units nucleating Thus, behaviors important control rate inclusions