XRD peak migration and apparent shift of cell-edge lengths of nano-sized hematite, goethite and lepidocrocite

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Abstract:

X-ray powder diffraction patterns were simulated for nano-sized hematite, goethite and lepidocrocite by three-dimensional integration in reciprocal space. The cell-edge lengths were refined together with the size parameters X and Xe of the Thompson-Cox-Hastings function, which for orthorhombic structures was extended by a biaxial broadening parameter Xo. Variations of the structure factors across broad peaks resulted in apparent peak shifts and concomitant shifts in cell-edge lengths, which were significantly correlated with the size parameters for hematite and partially correlated for goethite and lepidocrocite. Regression equations are given for correcting cell-edge lengths obtained from Rietveld fits for size-induced shifts.

Keywords: CELL-EDGE LENGTHS; GOETHITE; HEMATITE; LEPIDOCROCITE; NANO PARTICLES; PEAK SHIFT; XRD

Document Type: Research Article

DOI: http://dx.doi.org/10.1180/0009855023740065

Publication date: December 1, 2002

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