New Algorithm for Microstructural Information Determination from the Overlapping X-ray Diffraction Profiles

Abstract

Knowledge about the microstructure is crucial in targeted synthesis of novel nanomaterials. The microstructural parameters, crystallite size and crystallite strain play a major role in physical and chemical properties of the material. X-ray diffraction (XRD) is a very suitable method for this task, since it is non-destructive and it enables a very quick and precise determination of these parameters. The main problem lies in the case where the two neighboring diffraction profiles overlap each other. Here we present a new method for the separation of the overlapping profiles based on the differentiation of the profiles. Further, this method is appropriate for non-crystallographers working in the field of material science since it does not require any crystallographic experience and the full knowledge about the structure of the sample investigated. The microstructural results obtained by the proposed method are very accurate.