SURFACE-STRUCTURE OF CUBIC ALUMINUM-OXIDE

Article

关键词: MOLECULAR-DYNAMICS;    GAMMA-ALUMINA;    GAMMA-AL2O3;    MODELS;   

DOI  :  10.1103/PhysRevB.50.2561

来源: SCIE

【 摘 要 】

Molecular-dynamics simulations using a Pauling type pairwise potential have been carried out in order to study the structure of the surface of gamma-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.

【 授权许可】

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