Use of Full Diffraction Spectra, Both Experimental and Calculated, in Quantitative Powder Diffraction Analysis

Abstract

The use of the full powder diffraction trace over a selected diffraction range for quantitative analysis has advantages over using single peaks in that it compensates for the effects of peak overlap and low levels of preferred orientation. Using a data base composed of experimental and calculated traces, the phase composition of an unknown may be determined by determining the least-squares best-fit sum of the appropriate data base patterns to the pattern of the unknown. Weight fractions are calculated from the pattern weighting factors using the reference-intensity-ratio method.