A systematic approach for quantitative orientation and phase fraction analysis of thin films through grazing-incidence X-ray diffraction

Journal of Applied Crystallography, vol. 58, pp. 1288–1298

Abstract

Grazing-incidence X-ray diffraction (GIXD) is widely used for the structural characterization of thin films, particularly for analyzing phase composition and the orientation distribution of crystallites. While various tools exist for qualitative evaluation, a widely applicable systematic procedure to obtain quantitative information has not yet been developed. This work presents a first step in that direction, allowing accurate quantitative information to be obtained through the evaluation of radial line profiles from GIXD data. An algorithm is introduced for computing radial line profiles based on the crystal structure of known compounds. By fitting experimental data with calculated line profiles, accurate quantitative information about orientation distribution and phase composition is obtained, along with additional parameters such as mosaicity and total crystal volume. The approach is demonstrated using three distinct thin film systems, highlighting the broad applicability of the algorithm. This method provides a systematic and general approach to obtaining quantitative information from GIXD data.

Authors 7

1. Jorid Smets

   KU Leuven

   Affiliation as printed

   Center for Membrane Separations, Adsorption, Catalysis and Spectroscopy (cMACS) KU Leuven Celestijnenlaan 200f 3001Leuven Belgium

2. Josef Simbrunner

   Medical University of Graz

   Affiliation as printed

   Department of Neuroradiology, Vascular and Interventional Radiology Medical University of Graz Auenbruggerplatz 9 8036Graz Austria

3. Mario Fratschko

   Graz University of Technology

   Affiliation as printed

   Institute of Solid State Physics Graz University of Technology Petersgasse 16 8010Graz Austria

4. Víctor Rubio‐Giménez

   Universitat de València · KU Leuven

   Affiliation as printed

   Center for Membrane Separations, Adsorption, Catalysis and Spectroscopy (cMACS) KU Leuven Celestijnenlaan 200f 3001Leuven Belgium

   Instituto de Ciencia Molecular (ICMol) Universitat de València Catedrático José Beltrán 2 46980Paterna Spain

5. Rob Ameloot

   KU Leuven

   Affiliation as printed

   Center for Membrane Separations, Adsorption, Catalysis and Spectroscopy (cMACS) KU Leuven Celestijnenlaan 200f 3001Leuven Belgium

6. Hans‐Georg Steinrück Aachen Institute of Physical Chemistry

   Forschungszentrum Jülich · RWTH Aachen University

   Affiliation as printed

   Institute for a Sustainable Hydrogen Economy (INW) Forschungszentrum Jülich GmbH Marie-Curie-Straße 5 52428Jülich Germany

   Institute of Physical Chemistry RWTH Aachen University Landoltweg 2 52074Aachen Germany

7. Roland Resel

   Graz University of Technology

   Affiliation as printed

   Institute of Solid State Physics Graz University of Technology Petersgasse 16 8010Graz Austria