Combined method for ab initio structure solution from powder diffraction data

被引：205

作者：

Putz, H

Schön, JC

Jansen, M

机构：

[1] GMD Forschungszentrum Informat Tech GmbH, Inst Algorithmen & Wissenschaftliches Rechnen, SCAI, D-53754 St Augustin, Germany

[2] MPI Festkorperforsch, D-70569 Stuttgart, Germany

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 1999年 / 32卷

关键词：

D O I：

10.1107/S0021889899006615

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A new direct-space method for ab initio solution of crystal structures from powder diffraction diagrams is presented. The approach consists of a combined global optimization ('Pareto optimization') of the difference between the calculated and the measured diffraction pattern and of the potential energy of the system. This concept has been tested successfully on a large variety of ionic and intermetallic compounds.

引用

页码：864 / 870

页数：7

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