Abstract
Synchrotron powder X-ray diffraction (PXRD) is a well established technique for investigating the atomic arrangement of crystalline materials. At modern beamlines, X-ray scattering data can be collected in a total-scattering setting, which additionally opens up the opportunity for direct-space structural analysis through the atomic pair distribution function (PDF). Modelling of PXRD and PDF data is typically carried out separately, but employing a concurrent structural model to both direct- and reciprocal-space data has the possibility to enhance total-scattering data analysis. However, total-scattering measurements applicable to such dual-space analyses are technically demanding. Recently, the technical demands have been fulfilled by a MYTHEN microstrip detector system (OHGI), which meets the stringent requirements for both techniques with respect to Q range, Q resolution and dynamic range. In the present study, we evaluate the quality of total-scattering data obtained with OHGI by separate direct- and reciprocal-space analysis of Si. Excellent agreement between structural parameters in both spaces is found, demonstrating that the total-scattering data from OHGI can be utilized in dual-space structural analysis e.g. for in situ and operando measurements.
Highlights
The study of the solid phase of matter has improved significantly in recent decades causing immense progress in fields such as life science and materials science
Previous studies have shown that the accuracy of Powder X-ray diffraction (PXRD) data collected is comparable with that of single-crystal X-ray diffraction (SCXRD) data in the case of crystalline materials with high symmetry (Tolborg et al, 2017; Svane et al, 2019)
Since the integrated intensity of each Bragg peak at high 2 angles tends to be overestimated owing to thermal diffuse scattering (TDS) (Willis & Pryor, 1975), the refined atomic displacement parameters (ADPs) values become an underestimation of the true values if TDS is not accounted for
Summary
The study of the solid phase of matter has improved significantly in recent decades causing immense progress in fields such as life science and materials science. For crystalline structures with well defined Bragg scattering and minor degrees of diffuse scattering from short-range disorder, modelling of the PDF is the method of choice (Scardi & Gelisio, 2016) Both techniques have been successful for modelling of liquid and amorphous phases. Dual-space analysis requires the measurement of totalscattering data with a high dynamic range and high signal-tonoise ratio in order to be sensitive to Bragg and diffuse scattering Both the Q range and Q resolution need to be high in order to obtain well resolved diffraction peaks to a high order. A unique combination of OHGI, ReLiEf and intermediate energy (30 keV) X-rays facilitate the collection of single-shot dual-space-quality total X-ray scattering data with a wide Q range (Qmax > 25 A À1), high Q resolution (Q step < 10À3 A À1) and high signal-to-noise ratio (dynamic range > 105). The instrumental effects on the extremely well resolved PDFs are assessed by a boxcar-refinement scheme
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