Full-profile refinement by derivative difference minimization

Abstract

A new method of full-profile refinement is developed on the basis of the minimization of the derivatives of the profile difference curve. The use of the derivatives instead of the absolute difference between the observed and calculated profile intensities allows refinement independently of the background. The procedure is tested on various powder diffraction data sets and is shown to be fully functional. Besides having the capability of powder diffraction structure analysis without modelling the background curve, the method is shown to allow the derivation of structure parameters of even higher quality than those obtained by Rietveld refinement in the presence of systematic errors in the model background function. The derivative difference minimization principles may be used in many different areas of powder diffraction and beyond.