Abstract
A method for the automatic determination of crystal structures using powder diffraction data by the multipopulation genetic algorithm is proposed. The advantage of using coevolution with exchange by better individuals over using evolution within a single genetic algorithm without interpopulation exchange is demonstrated. The process of searching for a structural solution using the multipopulation genetic algorithm is illustrated and analyzed by the example of the known Ca2Al3O6F crystal structure (sp. gr. R3̄, a = 17.3237(1) Å, c = 7.0002(0) Å, Z = 6, and V = 1819.38(1) Å3). The fitness functions for the best structural models and atomic position maps at different algorithm operation stages are plotted.
Similar content being viewed by others
References
B. M. Kariuki, D. M. S. Zin, M. Tremayne, and K. D. M. Harris, Chem. Mater. 8, 565 (1996).
M. Tremayne, B. M. Kariuki, K. D. M. Harris, et al., J. Appl. Crystallogr. 30, 968 (1997).
B. M. Kariuki, H. Serrano-González, R. L. Johnston, and K. D. M. Harris, Chem. Phys. Lett. 280, 189 (1997).
K. Shankland, W. I. F. David, and T. Csoka, Z. Kristallogr. 212, 550 (1997).
W. I. F. David, K. Shankland, and N. Shankland, Chem. Commun. 8, 931 (1998).
Y. G. Andreev and P. G. Brace, J. Chem. Soc., Dalton Trans. 24, 4071 (1998).
V. Favre-Nicolin and R. Cerny, J. Appl. Crystallogr. 35, 734 (2002).
W. I. F. David, K. Shankland, J. Van de Streek, et al., J. Appl. Crystallogr. 39, 910 (2006).
P. S. Whitfield, I. J. Davidson, L. D. Mitchell, et al., Mater. Sci. Forum 651, 11 (2010).
K. D. M. Harris, R. L. Johnston, and B. M. Kariuki, Acta Crystallogr., Sect. A: Found. Crystallogr. 54, 632 (1998).
Z. J. Feng and C. Dong, J. Appl. Crystallogr. 40, 583 (2007).
L. Lutterotti and M. Bortolotti, IUCr Compcomm Newsl. 1, 43 (2003).
A. Le Bail and L. M. D. Cranswick, Powder Diffr. 24 (3), 254 (2009).
K. Shankland, M. J. Spillman, and E. A. Kabova, Acta Crystallogr. 69, 1251 (2013).
V. Favre-Nicolin. http://fox.vincefn.net/Manual/Fox.Grid.
T. A. N. Griffin, K. Shankland, J. Van de Streek, and J. Cole, J. Appl. Crystallogr. 42, 356 (2009).
T. A. N. Griffin, K. Shankland, J. Van de Streek, and J. Cole, J. Appl. Crystallogr. 42, 360 (2009).
B. Meredig and C. Wolverton, Nat. Mater. 12, 123 (2013).
L. Falahiazar, M. Teshnehlab, and A. Falahiazar, in Proc. Int. Conference on Recent Advances in Computing and Software Systems (Kalavakkam, Chennai, 2012), p.37.
J. Nalepa and M. Blocho, Int. J. Parallel Program. 43, 1 (2014).
S. Habershon, K. D. M. Harris, and R. L. Johnston, J. Comput. Chem. 24, 1766 (2003).
D. Albesa-Jové, B. M. Kariuki, S. J. Kitchin, et al., ChemPhysChem 5, 414 (2004).
A. N. Zaloga, C. V. Burakov, E. S. Semenkin, and I. S. Yakimov, Zh. Sib. Fed. Univ., Khim. 7 (4), 573 (2014).
A. N. Zaloga, S. V. Burakov, E. S. Semenkin, and I. S. Yakimov, Cryst. Res. Technol. 50 (9–10), 724 (2015).
A. N. Zaloga, P. S. Dubinin, S. D. Kirik, et al., Zh. Sib. Fed. Univ., Tech. Technol., No. 9, 105 (2016).
Z. Xia, M. S. Molokeev, and A. S. Oreshonkov, Phys. Chem. Chem. Phys. 16, 5952 (2014).
Ya. I. Yakimov, S. D. Kirik, E. S. Semenkin, et al., Zh. Sib. Fed. Univ., Khim. 6 (2), 180 (2013).
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text © A.N. Zaloga, I.S. Yakimov, P.S. Dubinin, 2018, published in Poverkhnost’, 2018, No. 2, pp. 39–45.
Rights and permissions
About this article
Cite this article
Zaloga, A.N., Yakimov, I.S. & Dubinin, P.S. Multipopulation Genetic Algorithm for Determining Crystal Structures Using Powder Diffraction Data. J. Surf. Investig. 12, 128–134 (2018). https://doi.org/10.1134/S1027451018010342
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S1027451018010342