Optimization of quantitative X-ray diffraction analysis

Very little emphasis is generally given to the reliability of the concentrations obtained by the methods of X-ray diffraction phase analysis. Thus the statistical accuracy of the results is not or only vaguely known. The related optimization problem of choosing the precision of measurement of the diffraction peaks in such a manner that the concentrations of required accuracy be obtained in a minimum time is unsolved in the literature. Owing to the lack of this optimization, the time spent on the diffraction measurements is usually much larger than the accuracy of the results would substantiate. The optimization is elaborated in the present paper. The resulting procedure to be followed is conceptually simple and of general applicability. A computer program has been developed for carrying out all calculations.