Correction of intensities for preferred orientation in powder diffractometry: application of the March model
1986/08/01 by W. A. Dollase · 1,673 citations
Chemistry · Materials Science · Mathematics · #Artificial intelligence #Axial symmetry #Chemistry #Computer science #Crystallite #Crystallography #Crystallography and molecular interactions #Diffraction #Distribution (mathematics) #Distribution function #Function (biology) #Geometry #Interpretability #Materials science #Mathematical analysis #Mathematics #Optics #Orientation (vector space) #Physics #Polymer Synthesis and Characterization #Rotation (mathematics) #Thermodynamics #Variable (mathematics) #X-ray Diffraction in Crystallography
paper · doi:10.1107/s0021889886089458
published in Journal of Applied Crystallography 19(4), 267-272 (Wiley)
openalex publication_date 1986/08/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/04
Abstract
Diffracted intensities from axially symmetric flat-plate or capillary specimens, composed of effectively rod- or disk-shaped crystallites, can be corrected for preferred orientation with a single pole-density profile. A convenient procedure is to approximate this profile with a function whose variable parameters are fit during least-squares structure refinement. Several functions have previously been suggested but without theoretical justification. The present study reviews the derivation of this method and examines its assumptions and applications. The several proposed functions are compared with each other and with the March function which describes the pole-density distribution produced by rigid-body rotation of inequant crystallites (i.e. crystallites with unequal sides) upon axially symmetric volume-conserving compression or expansion. For its basis, ease of use, single variable parameter, direct interpretability and good refinement test results, the March distribution is proposed as an advantageous pole-density profile function for general use.
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