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Alternative algorithm for the correction of preferred orientation in Rietveld analysis
Author(s) -
Bergmann J.,
Monecke T.,
Kleeberg R.
Publication year - 2001
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s002188980001623x
Subject(s) - rietveld refinement , algorithm , orientation (vector space) , mathematics , exponential function , texture (cosmology) , polar , ideal (ethics) , harmonic , physics , mathematical analysis , geometry , computer science , optics , diffraction , artificial intelligence , philosophy , epistemology , quantum mechanics , astronomy , image (mathematics)
Texture effects caused by preferred orientation can be corrected in Rietveld analysis by an alternative algorithm presented in this contribution. This algorithm is equivalent to models using symmetrized linear combinations of spherical harmonic functions, but it is unique to all Laue classes and to all orders. Positive definiteness of the polar‐axis density is achieved by the exponential method. The outlined algorithm was tested during Rietveld refinement of selected polycrystal samples. The algorithm was proven to be numerically robust and satisfactorily described deviations from the ideal intensity ratios of the Bragg reflections caused by the texture of the samples.