Improved asymmetric peak parameter refinement

New expressions for the calculation of axial asymmetry peak shape parameter derivatives in the Finger, Cox and Jephcoat model [J. Appl. Cryst. (1994), 27, 892–900] are presented. Code utilizing the new expressions shows an improved range of convergence for powder diffraction peak shape refinements,...

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Bibliographic Details
Published in:Journal of applied crystallography 2013-08, Vol.46 (4), p.1219-1220
Main Author: Hester, James R.
Format: Article
Language:English
Subjects:
asymmetric peak parameters
Asymmetry
Convergence
Crystallography
data analysis
Derivatives
Diffraction
Fingers
Mathematical models
powder diffraction
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Summary:New expressions for the calculation of axial asymmetry peak shape parameter derivatives in the Finger, Cox and Jephcoat model [J. Appl. Cryst. (1994), 27, 892–900] are presented. Code utilizing the new expressions shows an improved range of convergence for powder diffraction peak shape refinements, particularly when the parameters are transformed to A = H + S and B = H−S.
ISSN:1600-5767
0021-8898
1600-5767
DOI:10.1107/S0021889813016233