Abstract
Dialogues for the estimation of crystallite size, shape and lattice strain are designed and included in an X-ray powder diffraction (XRPD) program, namedAXES. They implement peak fitting and Voigt analysis followed by a Williamson–Hall plot (WHP). Eight different peak-shape functions can be used for individual peak fitting. Volume-weighted crystallite size and effective lattice deformation are calculated from linear interpolation of the WHP. Actual dimensions (diameters of spheres, diameters and heights of cylinders) are calculated, assuming spherical or cylindrical shapes of the crystallites. Results of size–shape analyses can be visualized in the form of a WHP and as an arrow diagram (HPGL format), which shows distribution of observed apparent and true sizes of crystallites with a diffraction vector. The program has been written in Borland Pascal 7.0 for MS-DOS. The executable code is availableviathe World Wide Web.
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