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The use of computational methods for the powder X-ray diffraction data analysis is now generalized. It typically compares the experimental data to the simulated diffractogram of a model structure, taking into account the instrumental parameters, and refines the structural or microstructural parameters of the model using least squares based ...
The most common powder X-ray diffraction (XRD) refinement technique used today is based on the method proposed in the 1960s by Hugo Rietveld. [2] The Rietveld method fits a calculated profile (including all structural and instrumental parameters) to experimental data.
X-ray diffraction computed tomography is an experimental technique that combines X-ray diffraction with the computed tomography data acquisition approach. X-ray diffraction (XRD) computed tomography (CT) was first introduced in 1987 by Harding et al. [1] using a laboratory diffractometer and a monochromatic X-ray pencil beam.
Materials Data creates JADE software used to collect, analyze, and simulate XRD data and solve issues in an array of materials science projects. In 2020, the ICDD and the Cambridge Crystallographic Data Centre, which curates and maintains the Cambridge Structural Database, announced a data partnership.
The Scherrer equation, in X-ray diffraction and crystallography, is a formula that relates the size of sub-micrometre crystallites in a solid to the broadening of a peak in a diffraction pattern. It is often referred to, incorrectly, as a formula for particle size measurement or analysis. It is named after Paul Scherrer.
This is directly related to the fact that information is lost by the collapse of the 3D space onto a 1D axis. Nevertheless, powder X-ray diffraction is a powerful and useful technique in its own right. It is mostly used to characterize and identify phases, and to refine details of an already known structure, rather than solving unknown structures.
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