Diffraction line broadening from nanocrystals under large hydrostatic pressures

M Burgess and A Leonardi and M Leoni and P Scardi, POWDER DIFFRACTION, 28, S184-S196 (2013).

DOI: 10.1017/S088571561300105X

Atomistic copper nanocrystals were investigated via Molecular Dynamics (MD) under hydrostatic pressure to probe the relationship between applied load and structure deformation. The corresponding X-ray powder diffraction patterns were generated from the atomic coordinates. The analysis followed both the traditional Williamson-Hall approach based on pseudo-Voigt fitting and an alternative, more accurate method able to derive the integral breadths without applying a fitting. The Williamson- Hall results show discrepancies not fully associated with an issue of fitting.

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