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Two computer programs for the automatic analysis of powder diffraction patterns
Author(s) -
Clark S. M.
Publication year - 1995
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/s0021889895006753
Subject(s) - diffraction , powder diffraction , silicate , phase transition , phase (matter) , materials science , crystallography , analytical chemistry (journal) , mineralogy , computer science , chemistry , physics , optics , thermodynamics , chromatography , organic chemistry
Two programs for the automatic analysis of large numbers of powder diffraction patterns have been developed. The first, PEAKFIT , fits functions describing the diffraction peaks and baseline to single or multiple peaks in a number of predefined regions of each powder pattern. The second, FULFIT , fits the entire powder pattern with a combination of functions describing the diffraction peaks and background. The use of these programs is illustrated with data analysed as part of kinetic studies of the I–II phase transition in ammonium chloride and the hydration of tricalcium silicate.