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

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

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