Surface structure of cubic aluminum oxide

Description

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

Abstract

Comisión Interministerial de Ciencia y Tecnología PB92-0665 y PB92-0662

Abstract

Junta de Andalucía AGCI-6006 y AGCI-1039

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