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Le bail
Le Bail analysis is a whole diffraction pattern profile fitting technique used to characterize the properties of crystalline materials, such as structure. It was invented by Armel Le Bail around 1967.
== Background ==
The Le Bail method extracts intensities (Ihkl) from powder diffraction data. This is done in order to find intensities that are suitable to determine the atomic structure of a crystalline material and to refine the unit cell. Generally, the intensities of powder diffraction data are complicated by overlapping diffraction peaks with similar d-spacings. For the Le Bail method, the unit cell and the approximate space group of the sample must be predetermined because they are included as a part of the fitting technique. The algorithm involves refining the unit cell, the profile parameters, and the peak intensities to match the measured powder diffraction pattern. It is not necessary to know the structural factor and associated structural parameters, since they are not considered in this type of analysis. Le Bail can be used to find phase transitions in high pressure and temperature experiments. It generally provides a quick method to refine the unit cell, which allows better experimental planning. Le Bail analysis provides a more reliable estimate for the intensities of allowed reflections for different crystal symmetries.
Crystallographic structural determination can be accomplished in multiple ways. Le Bail technique is relevant for diffraction studies that involve using a radiation source, which may be neutron or synchrotron, to collect a high resolution, high quality powder diffraction profile. Initially, peak positions are found in the data. Next, the pattern is indexed in order to determine the unit cell or lattice parameters. Then, space group determination follows based on symmetry and the presence or absence of certain reflections. Then, either Le Bail or Pawley technique may be used to extract intensities and refine the unit cell.
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