PNNL

Abstract

Powder diffraction is perhaps the most widely used analytical technique in the field of materials chemistry. The utility and importance of powder diffraction methods for structural analysis is reflected in the prevalence of powder diffraction facilities at neutron and synchrotron user facilities and in the very high publication rates at these beamlines. The most basic level of structural analysis using powder diffraction data includes both the determination of lattice parameters and the fingerprint analysis of peak positions and intensities for phase identification, and both of these techniques can be readily carried out on a laboratory X-ray powder diffractometer. However, a deeper level of structural analysis can be accomplished through Rietveld refinement, a method in which the crystal structure of a material is determined by optimizing a structural model so that the peak positions, peak shapes, and peak intensities calculated from this model best match the experimentally measured data.