AL IONIC RADIUS INFLUENCE ON MOLECULAR-DYNAMICS SIMULATIONS OF GAMMA-AL2O3

被引：3

作者：

ALVAREZ, LJ

LEON, LE

MUNOZ, H

机构：

[1] Direcion General de Servicios de Computo Academico Universidad Nacional Autonoma de Mexico, Circuito Exterior, Ciudad Universitaria

来源：

CATALYSIS LETTERS | 1994年 / 26卷 / 3-4期

关键词：

GAMMA-AL2O3; ALUMINA; ALUMINUM; MOLECULAR DYNAMICS;

D O I：

10.1007/BF00810598

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Molecular dynamics (MD) simulations of gamma-Al2O3, using a pairwise additive interaction potential of Pauling's type with four different radii for aluminum atoms, were analysed in order to determine the influence of the radius on the modification of coordination numbers of Al relative to the ideal structure, at two different temperatures of 300 and 1500 K. It is found that the best choice is the radius of penta-coordinated aluminum, reproducing structural and vibrational properties of the compound in excellent agreement with experimentally observed properties.

引用

页码：259 / 267

页数：9

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