| Autor: |
Koch RJ; Condensed Matter Physics and Materials Science Division, Brookhaven National Laboratory, Upton, NY 11973, USA., Roth N; Center for Materials Crystallography, Department of Chemistry and iNANO, Aarhus University, DK-8000, Aarhus, Denmark., Liu Y; Condensed Matter Physics and Materials Science Division, Brookhaven National Laboratory, Upton, NY 11973, USA., Ivashko O; Deutsches Elektronen-Synchrotron DESY, 22607 Hamburg, Germany., Dippel AC; Deutsches Elektronen-Synchrotron DESY, 22607 Hamburg, Germany., Petrovic C; Condensed Matter Physics and Materials Science Division, Brookhaven National Laboratory, Upton, NY 11973, USA., Iversen BB; Center for Materials Crystallography, Department of Chemistry and iNANO, Aarhus University, DK-8000, Aarhus, Denmark., V Zimmermann M; Deutsches Elektronen-Synchrotron DESY, 22607 Hamburg, Germany., Bozin ES; Condensed Matter Physics and Materials Science Division, Brookhaven National Laboratory, Upton, NY 11973, USA. |
| Abstrakt: |
Data reduction and correction steps and processed data reproducibility in the emerging single-crystal total-scattering-based technique of three-dimensional differential atomic pair distribution function (3D-ΔPDF) analysis are explored. All steps from sample measurement to data processing are outlined using a crystal of CuIr 2 S 4 as an example, studied in a setup equipped with a high-energy X-ray beam and a flat-panel area detector. Computational overhead as pertains to data sampling and the associated data-processing steps is also discussed. Various aspects of the final 3D-ΔPDF reproducibility are explicitly tested by varying the data-processing order and included steps, and by carrying out a crystal-to-crystal data comparison. Situations in which the 3D-ΔPDF is robust are identified, and caution against a few particular cases which can lead to inconsistent 3D-ΔPDFs is noted. Although not all the approaches applied herein will be valid across all systems, and a more in-depth analysis of some of the effects of the data-processing steps may still needed, the methods collected herein represent the start of a more systematic discussion about data processing and corrections in this field. |
