Calculation of x-ray spectra for nanocrystalline materials

Details Calculation of x-ray spectra for nanocrystalline materials Calculation of x-ray spectra for nanocrystalline materials

Jan 2005

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2005phrvb..71b4114d&link_type=abstract

Physical Review B, vol. 71, Issue 2, id. 024114

Physics

11

X-Ray Diffraction And Scattering, Computer Modeling And Simulation

Scientific paper

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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