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X-Ray Diffraction Signatures of Defects in Nanocrystalline Materials

A computational technique is presented to calculate x-ray diffraction patterns from nanocrystalline materials containing defects. Stacking and twin faults were introduced into spherical and cubic shaped face-centered cubic nanocrystals. The calculated diffraction patterns from the faulted nanocrystals display peak shifts and peak broadening consistent with current theories concerning the effects of stacking faults on x-ray diffraction powder patterns. In addition, it was determined that stacking fault location in the crystallite has a great effect on the magnitude of the peak shifts. Analysis was also performed for the addition of up to 20 percent point defects in the nanocrystalline model and these effects on the x-ray diffraction patterns were studied.