Multipopulation Genetic Algorithm for Determining Crystal Structures Using Powder Diffraction Data
| Autor: | Petr S. Dubinin, Aleksandr Zaloga, Igor S. Yakimov |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Materials science
Process (computing) 02 engineering and technology Crystal structure 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Surfaces Coatings and Films Position (vector) Genetic algorithm 0210 nano-technology Biological system Powder diffraction |
| Zdroj: | Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques. 12:128-134 |
| ISSN: | 1819-7094 1027-4510 |
| DOI: | 10.1134/s1027451018010342 |
| Popis: | 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. R3, a = 17.3237(1) A, c = 7.0002(0) A, Z = 6, and V = 1819.38(1) A3). The fitness functions for the best structural models and atomic position maps at different algorithm operation stages are plotted. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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