Research on convergence of multipopulation binary- and real-coded genetic algorithms for solution of crystal structure from X-Ray powder diffraction data

被引：8

作者：

Zaloga, Aleksandr ^{[1
]}

Burakov, Sergey ^{[2
]}

Semenkin, Eugene ^{[2
]}

Yakimov, Igor ^{[1
]}

机构：

[1] Siberian Fed Univ, Krasnoyarsk, Russia

[2] Siberian State Aerosp Univ, Krasnoyarsk, Russia

来源：

CRYSTAL RESEARCH AND TECHNOLOGY | 2015年 / 50卷 / 9-10期

关键词：

X-ray powder diffraction; crystal structure; genetic algorithms; Rietveld method;

D O I：

10.1002/crat.201400443

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

The approach for automated crystal structure solution from X-Ray powder diffraction data based on the multi-population parallel genetic algorithm (MPGA) combined with the Rietveld-like Derivative Difference Minimization method is described. It is proven with representative examples that the MPGA convergence rate is much higher than that of the single-population GA.

引用

页码：724 / 728

页数：5

共 13 条

[1]

Billinge S . J. L., 2008, POWDER DIFFRACTION T, P507

[2] Direct space methods of structure determination from powder diffraction: principles, guidelines and perspectives [J].