An approach was developed, for the simulation of the X-ray diffraction patterns of nanomaterials, which took account of the defect grain-boundary structure as described in terms of trapped lattice dislocations. As a result of computer simulations, it was found that the parameters of X-ray diffraction peaks depended not only upon the density of dislocations but also upon the dislocation configuration at grain boundaries. The presence of trapped lattice dislocations resulted in a deformation-induced broadening of peaks which was determined mainly by glissile grain-boundary dislocations that produced fields of compressive and tensile stresses in the bulk of grains. The resultant shift of the centers of gravity of the peaks was determined by the presence of an excess density of these stresses.

Computer Simulation and X-Ray Diffraction Analysis of Defect Nanostructures. N.A.Enikeev, I.V.Aleksandrov, R.Z.Valiev: Physics of Metals and Metallography, 2002, 93[6], 515-24