Interfacial interaction and prenucleation at liquid-Al/γ-Al2O3{1 1 1} interfaces

Abstract

Abstract Alumina (α- and γ-Al2O3) particles are formed in liquid Al-Mg alloys during the liquid dealing and cast processes. These native oxide particles have non-trivial influences on the microstructures and properties of the solidified parts, and may act as potential heterogenous nucleation sites during solidification. At present there is still a lack of understanding about the interaction and atomic arrangements at the interfaces between liquid-Al and γ-Al2O3 substrates. Here we investigate the liquid-Al/γ-Al2O3{1 1 1} interfaces by means of ab initio molecular dynamics simulations and electronic structure calculations. We found that the interfacial interaction at the interfaces leads to formation of an ordered terminating Al layer. This newly formed terminating Al layer is positively charged and chemically bonded to the substrate and thus, becomes part of the substrate. Analysis showed that the terminating Al layer contains vacancies and displacements, being atomically rough. The newly-formed Al layer is also structurally coupled with the substrates. These γ-Al2O3 particles are weak templates for nearby liquid to nucleate. The present study sheds some light on the role of alumina particles in grain refinement of Al-based alloys during solidification processing.