R. Berliner et Rj. Gooding, THE DIFFRACTION PATTERNS OF CRYSTALS WITH LAYER DEFECTS, Acta crystallographica. Section A, Foundations of crystallography, 50, 1994, pp. 98-106
A method for the calculation of X-ray and neutron diffraction profiles
of crystals with layer defects is described. Averages over a computer
model of a configurational ensemble of crystallites with defects are
used to define the scattering cross section. The method easily accommo
dates the modeling of complex defect geometries or correlations. Diffr
acted intensity profiles for the NixAl1-x(5, 2BAR) monoclinic martensi
te, trigonal polytypes and body-centered-cubic crystals are presented
as examples.