Open AccessA new approach to extract reliable intensities of non-equivalent systematical overlapping reflections from powder diffraction data
Author(s) -
H. W.,
J. K. Liang
Publication year - 2004
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.53.829
Subject(s) - diffraction , partition (number theory) , simple (philosophy) , iterative method , computer science , algorithm , powder diffraction , optics , physics , materials science , crystallography , mathematics , combinatorics , chemistry , philosophy , epistemology
A new approach to extract reliable intensities from systematical non-equivalent overlapping reflections has been proposed and tested by simulated powder diffraction pattern of known structures. By using both crystallographic and structural chemistry knowledge, the IDM-UAIC reconstructs the intensities and solves the structure through an iterative procedure. The results show that IDM-UAIC succeeds when more than 30% of the total scattering power can be located in a reasonable precise from the equivalent systematical overlapping reflections. The IDM-UAIC procedure is superior to the simple equi-partition methods for the nonequivalent systematical overlapping reflections while it is equivalent to simple equi-partition methods for the equivalent systematical overlapping reflections.