Ordering at Solid-Liquid Interfaces Between Dissimilar Materials

Abstract

In an earlier report we explored structural correlations at a liquid-solid interface with molecular dynamics simulations of a model aluminium system using the Ercolessi-Adams potential and up to 4320 atoms. Substrate atoms were pinned to their equilibrium fcc crystalline positions while liquid atoms were free to move. A direct correlation between the amount of ordering in the liquid phase and the underlying substrate orientation was found. In the present paper we extend this study to the case of a fixed bcc substrate in contact with liquid aluminium. We find surprisingly similar results for the density profiles of both (100) and (110) substrates. However, there is a far greater in-plane ordering in the (100) than for the (110) system. For the (100) substrates we observe adsorption of liquid atoms into the terminating plane of the bcc (100) substrate, effectivel