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Robust Rietveld refinement in the presence of impurity phases (2001)

David, W. I. F.

Copenhagen : International Union of Crystallography (IUCr)

Applied crystallography online 34 (2001), S. 691-698

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ISSN: 1600-5767

Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001

Topics: Geosciences , Physics

Notes: A modified least-squares analysis is presented that allows reliable structural parameters to be extracted from a powder diffraction pattern even in the presence of a substantial unmodelled impurity contribution. The algorithm is developed within the context of Bayesian probability theory. Experimental points that fall above those calculated, and are thus more probably from impurity peaks, are systematically down-weighted. This approach is illustrated with a two-phase example.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1107/S0021889801011396

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