A method was proposed for modelling the complete diffraction patterns of face-centered cubic polycrystalline materials. The algorithm permitted the simultaneous refinement of parameters which were related to the lattice defects that were responsible for line-broadening effects. Linear (dislocation) and planar (stacking-fault) defects were considered, together with the effect of the size and shape of coherent scattering domains (crystallites). Experimentally observed profiles were modelled by means of Voigt functions, whose parameters were related to those which described the dislocation field (density, outer cut-off radius, average contrast factor), twin and deformation fault probabilities and domain size. The algorithm could be extended to other crystalline structures, and could be combined with the Rietveld method or whole powder pattern fitting.

Whole Diffraction Pattern-Fitting of Polycrystalline FCC Materials Based on Microstructure. P.Scardi, M.Leoni, Y.H.Dong: European Physical Journal B, 2000, 18[1], 23-30