Diffraction by disordered polycrystalline fibers

Abstract

X-ray diffraction patterns from some polycrystalline fibers show that the constituent microcrystallites are disordered. The relationship between the crystal structure and the diffracted intensities is then quite complicated and depends on the precise kind and degree of disorder present. The effects of disorder on diffracted intensities must be included in structure determinations using diffraction data from such specimens. Theory and algorithms are developed here that allow the full diffraction pattern to be calculated for a disordered polycrystalline fiber made up of helical molecules. The model accommodates various kinds of disorder and includes the effects of finite crystallite size and cylindrical averaging of the diffracted intensities from a fiber. Simulations using these methods show how different kinds, or components, of disorder produce particular diffraction effects. General properties of disordered arrays of helical molecules and their effects on diffraction patterns are described. Implications for structure determination are discussed.