Full-profile search-match by the Rietveld method.

ABSTRACT: A new search-match procedure has been developed and tested which, in contrast to previously existing methods, does not use a set of lines identified from a diffraction pattern, but an optimized Rietveld fitting on the raw data. Modern computers with multicore processors allow the routine to be fast enough to perform the entire search in a reasonable time using quite large databases of crystal structures. The search-match is done using the crystal structures for all phases and the instrumental geometry, and as such can be applied to every kind of diffraction experiment, including X-rays, thermal/time-of-flight neutrons and electrons. The methodology can also be applied to nanocrystalline samples for which peak identification may be a problem. A web interface has been developed to permit eas

SUBMITTER: Lutterotti L 

PROVIDER: S-EPMC6557175 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature