화학공학소재연구정보센터
Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol.356, 469-481, 2001
Solving crystal structures from powder diffraction data using Genetic Algorithms
Many solids can be prepared only as microcrystalline powders and are nor suitable for investigation by single crystal diffraction methods. To establish the structural properties of such materials, it is necessary to solve the crystal structure directly from powder diffraction data. Here we highlight fundamentals and applications of a method for structure solution from powder diffraction data in which a hypersurface based on the profile R-factor is searched using Genetic Algorithm techniques.