Atomistic modelling of gibbsite: surface structure and morphology

被引：41

作者：

Fleming, S

Rohl, A

Lee, MY

Gale, J

Parkinson, G

机构：

[1] Curtin Univ Technol, Sch Appl Chem, AJ Parker Cooperat Res Ctr Hydromet, Perth, WA 6845, Australia

[2] Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AY, England

来源：

JOURNAL OF CRYSTAL GROWTH | 2000年 / 209卷 / 01期

关键词：

71.15.M; 07.05.T; 68.35.M;

D O I：

10.1016/S0022-0248(99)00479-0

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

We have developed interatomic potentials that fit multiple hydroxide systems, including gibbsite. These potentials have been used to compute the equilibrium and growth morphologies of gibbsite. The results compared favourably to experimental data, reproducing all observed faces. In addition, the configuration and coordination of surface aluminium atoms were found to exert a major influence on the morphology. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：159 / 166

页数：8

共 24 条

[1] Atomistic simulation of hydroxide ions in inorganic solids [J].