Modelling the crystal structures of Aurivillius phases

被引：57

作者：

Pirovano, C

Islam, MS

Vannier, RN

Nowogrocki, G

Mairesse, G

机构：

[1] Univ Sci & Tech Lille Flandres Artois, ENSCL, CNRS, ESA 8012,Lab Cristallochim & Physicochim Solide, F-59652 Villeneuve Dascq, France

[2] Univ Surrey, Dept Chem, Guildford GU2 5XH, Surrey, England

来源：

SOLID STATE IONICS | 2001年 / 140卷 / 1-2期

关键词：

atomistic simulation; Aurivillius phases; lone-pair;

D O I：

10.1016/S0167-2738(01)00699-3

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：

Computer simulation techniques are used to model the structures of several Aurivillius phases (with the general formula (Bi2O2)[A(m-1)(B)(m)O3m+1]) and related compounds. The methods are based upon interatomic potentials and efficient energy minimisation procedures. The results indicate general agreement between the simulated and experimental structures. From recent diffraction data of the Bi2GeO5 system, a new refinement of the crystal structure has been obtained. A discussion of trends related to the Bi lone-pair parameters of these Aurivillius phases is also presented. (C) 2001 Published by Elsevier Science B.V.

引用

页码：115 / 123

页数：9

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