Effect of Segregation of Sc, Y and La Atoms on Prenucleation at the Liquid-Al/γ-Al2O3{1 1 1} Interfaces

γ-Al2O3 particles form inevitably in liquid Al- alloys during liquid-handling and casting processes. Such oxide particles may act as potential nucleation sites during solidification. Recent research revealed that native γ-Al2O3 particles exhibit different potency for nucleating solid Al, which may reduce the number of potential nucleation sites in the liquid. Chemical segregation at the liquid/oxide interface may modify the substrates’ nucleation potency. In this paper, we investigated prenucleation at the Al(l)/γ-Al2O3 interface with segregation of Sc, Y and La (Group 3) atoms using an ab initio molecular dynamics simulation technique. Our results revealed that the segregation of Sc, Y and La results in a reconstruction of the Al atoms adjacent to the substrates and consequently a rough substrate surface. Present investigation opens a new path for manipulating solidification processes via chemical segregation at the liquid/substrate interface.