Journal of Siberian Federal University. Chemistry / The Evolutionary Method of Modeling a Crystal Structure by Powder Diffraction Data

Full text (.pdf)
Issue
Journal of Siberian Federal University. Chemistry. 2013 6 (2)
Authors
Yakimov, Yaroslav I.; Kirik, Sergei D.; Semenkin, Evgeny S.; Solovyov, Leonid A.; Yakimov, Igor S.
Contact information
Yakimov, Yaroslav I.: Siberian Federal University, 79 Svobodny, Krasnoyarsk, 660041 Russia;; Kirik, Sergei D.: Siberian Federal University, 79 Svobodny, Krasnoyarsk, 660041 Russia;; Semenkin, Evgeny S.: Siberian Federal University, 79 Svobodny, Krasnoyarsk, 660041 Russia;; Solovyov, Leonid A.: Institute of Chemistry and Chemical Technology SB RAS, 42 K. Marx, Krasnoyarsk, 660049 Russia;; Yakimov, Igor S.: Siberian Federal University, 79 Svobodny, Krasnoyarsk, 660041 Russia; e-mail:
Keywords
X-ray powder diffraction; crystal structure analysis; genetics algorithm
Abstract

The evolutionary method for modeling of crystal structure from powder diffraction integrated with full profile analysis method and genetic algorithm is proposed. An evolutionary mechanism of new hybrid method is studies on ab initio determination a number of known structures.

Pages
180-191
Paper at repository of SibFU
https://elib.sfu-kras.ru/handle/2311/9831