Calculation of x-ray spectra for nanocrystalline materials

The calculation of two-theta x-ray diffraction profiles for multimillion atom computer generated nanocrystalline (nc) Ni systems is presented. Peak profile analysis is performed using a standard Williamson-Hall analysis. The derived mean grain size and root-mean-square inhomogeneous strain quantities are compared to similar quantities obtained by direct structural investigation and visualization of the nc atomic configurations. Debye-Waller factors are also calculated from the theoretical x-ray spectra and compare well with those derived from the phonon properties of the nc system.

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