AXES1.9: new tools for estimation of crystallite size and shape by Williamson-Hall analysis

Dialogues for the estimation of crystallite size, shape and lattice strain are designed and included in an X-ray powder diffraction (XRPD) program, na med AXES. They implement peak fitting and Voigt analysis followed by a Will iamson-Hall plot (WHP). Eight different peak-shape functions can be used fo r individual peak fitting. Volume-weighted crystallite size and effective l attice deformation are calculated from linear interpolation of the WHP. Act ual dimensions (diameters of spheres, diameters and heights of cylinders) a re 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 ap parent and true sizes of crystallites with a diffraction vector. The progra m has been written in Borland Pascal 7.0 for MS-DOS. The executable code is available via the World Wide Web.