Improvement in determining the crystal structure of inorganic compounds using powder diffraction data

被引：0

作者：

Reinaudi, Luis ^{[1
]}

Leiva, Ezequiel P. M. ^{[1
]}

Carbonio, Raul E. ^{[2
]}

机构：

[1] Univ Nacl Cordoba, Fac Ciencias Quim, INFIQC, Unidad Matemat & Fis, RA-5000 Cordoba, Argentina

[2] Univ Nacl Cordoba, Fac Ciencias Quim, Dept Fisicoquim, INFIQC, RA-5000 Cordoba, Argentina

来源：

POWDER DIFFRACTION | 2008年 / 23卷 / 04期

关键词：

crystal structure determination; global optimization; ionic inorganic compounds; simulated annealing;

D O I：

10.1154/1.3012352

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

A new way of incorporating powder diffraction data into a cost function to predict the crystalline structure of inorganic solids is proposed. This approach was applied to the following series of compounds: cubic SrTiO3, tetragonal NaNbO3, TiO2 (anatase), tetragonal CaTiO3, and hexagonal BaTiO3. A tremendous increase in the efficiency of obtaining the correct structure is achieved when a cost function based upon this new approach is applied to these problems. (C) 2008 International Centre for Diffraction Data. [DOI: 10.1154/1.3012352]

引用

页码：300 / 306

页数：7

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