Structure Determination from Powder Diffraction by Direct-Space Strategy

The crystal structure determination from powder diffraction (SDPD) has attracted wide interests for its huge potential to accelerate a design, synthesis, and characterization of the materials in the fields of nano- and bio- technologies. One of the most important progresses of the SDPD is the development of the direct-space strategy. In this report, SDPD by direct-space strategy has been described. Fundamental aspects of the strategy have been demonstrated with some examples. Global optimization methods within direct-space strategy such as Grid Search, Simulated Annealing, and Genetic Algorithm have been described including detailed methodologies.