X-ray line-profile analysis. I. A method for unfolding diffraction profiles

A new method for unfolding X-ray diffraction profiles is reported. The procedure is based on the minimization of an economical function defined as the sum of the squared relative differences between the experimental function and a calculated profile. The latter is numerically computed from the convolution equation by fitting the pure diffraction profile with a damped polynomial. The influence of the truncation and the width of the instrumental function is studied; some results are given concerning the evaluation of a constant background for both the experimental and instrumental functions and its influence on the precision of the results. Finally, the perturbation produced by the simulation of statistical noise is discussed.