Vacancy-ordered structure of cubic bismuth oxide from simulation and crystallographic analysis

被引：51

作者：

Aidhy, Dilpuneet S. ^{[1
]}

Nino, Juan C. ^{[1
]}

Sinnott, Susan B. ^{[1
]}

Wachsman, Eric D. ^{[1
]}

Phillpot, Simon R. ^{[1
]}

机构：

[1] Univ Florida, Dept Mat Sci & Engn, Gainesville, FL 32611 USA

来源：

JOURNAL OF THE AMERICAN CERAMIC SOCIETY | 2008年 / 91卷 / 07期

关键词：

D O I：

10.1111/j.1551-2916.2008.02463.x

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

A judicious combination of molecular dynamics simulations, electronic-structure calculations, and crystallographic analysis is used to fully characterize the structure of cubic delta-Bi2O3. It is found that the intrinsic oxygen vacancies in the structure align in a coordinated manner along the < 110 > and < 111 > directions to form a defect-fluorite superstructure containing eight nonprimitive cubic cells, for a total of 80 atoms. This structure is consistent with that determined previously from neutron scattering.

引用

页码：2349 / 2356

页数：8

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