Surface structure of cubic aluminum oxide

Abstract

Molecular-dynamics simulations using a Pauling type pairwise potential have been carried out in order to study the structure of the surface of γ-Al2O3. Starting from an ideal (100) face, a reconstruction process occurs in which the unbalanced coordination of surface ions tends to fulfill their coordination capabilities. Oxygen ions come to the surface and pore formation with a concomitant increase of apparent volume takes place. The structure of the surface of the resulting material corresponds to a porous amorphouslike phase in which only short-range order is present. Analysis of the radial distribution function agrees with experimental x-ray-diffraction data