Semiquantitative XRD analysis with the aid of reference intensity ratio estimates

Abstract

Estimation of reference intensity ratios (ki or RIR) can be made on the basis of an atomic scattering function. Tests of regression equations for 50 compounds that predict an approximate reference intensity ratio from the easily computed scattering function have shown usefulness in multicomponent semiquantitative X-ray diffraction analysis. The method is best applied whenever only one or two minor components of a multicomponent sample have no readily measurable or calculable ki values and must be estimated. Where the difference between observed and predicted constants is large, these tests show that the ratios of true- to test-weight fractions are proportional to the corresponding ki ratios. The largest absolute errors occur whenever the ki must be predicted for components with medium weight fraction values. Estimation of ki for components of less than 10 weight percent results in only small errors in both predicted component and the other components of the sample. Where more than two components require predicted ki in a given sample, unacceptable errors for all components may result.