Ab Initio Molecular Dynamics Investigation of Prenucleation at Liquid–Metal/Oxide Interfaces: An Overview

Prenucleation refers to the phenomenon of atomic ordering in liquid adjacent a liquid/solid interface at temperatures above its nucleation temperature. It produces precursor for heterogeneous and thus has strong influence on process. Oxide particles, including magnesia, spinel, alumina, are inevitably formed during liquid–metal handling casting. They may act as sites potential grain refinement. Knowledge about prenucleation liquid–metal/oxide (M(l)/oxide) interfaces is important an understanding Here, we present overview recent studies M(l)/oxide using ab initio molecular dynamics simulation techniques. We observed wide variety interfacial chemistry identified formation ordered metal layer terminating oxide substrates, such MgO{1 1 1} (denoting MgO with {1 surface termination), ?-Al2O3{0 0 1}, MgAl2O4{1 ?-Al2O3{1 light metals. The atoms positively charged form topologically rough layers, which strongly impact interfaces. suggest modification potency substrate surfaces via elemental segregation manipulate solidification processes. This demonstrated by La Al(l)/?-Al2O3