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Improved asymmetric peak parameter refinement
Author(s) -
Hester James R.
Publication year - 2013
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/s0021889813016233
Subject(s) - asymmetry , convergence (economics) , range (aeronautics) , diffraction , materials science , code (set theory) , physics , crystallography , mathematics , geometry , computational physics , molecular physics , chemistry , optics , computer science , composite material , quantum mechanics , set (abstract data type) , economics , programming language , economic growth
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 .