Atomic ordering in liquid aluminium induced by substrates with misfits

Abstract

In this paper, the effect of the lattice misfit (f) between the crystalline substrate and solid Al on both atomic layering and in-plane atomic ordering of the Al atoms at the liquid Al/substrate interface with (111) orientation has been investigated using molecular dynamics (MD) simulations. It was found that the Al atoms became layered within 5–6 atomic layers at the interface, independent of f, however the in-plane ordering strongly depended on the magnitude of f. While |f| is less than 3%, the pronounced in-plane ordering persists within a few atomic layers at the interface, where the Al atoms in the 1st layer are well localized at the equilibrium sites on the surface of the substrate. With a further increase in |f|, the in-plane ordering of the Al atoms decreases dramatically, and only a certain in-plane atomic ordering persists within the 1st atomic layer at the interface.