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Modelling effects of small crystallite size and lattice defects on powder diffraction lines

Publication at Faculty of Mathematics and Physics |
2012

Abstract

X-ray powder diffraction (XRPD) tech niques are very appropriate for characterisation of various materials as non-destructive and containing rich information on phase composition, lattice parameters, crystal structure and other aspects of material structure on nanometre and submicrometer scale, which can be re lated to application properties and hence to be also of technological interest. Presence of lattice defects, their type and concen tration as well as crystal lite size can be determined from width and shape of diffraction lines.

The aim of this contribution is to give a short over view of classical approaches of a line profile analysis (LPA) complemented with methods based on simulations and fit ting of whole diffraction patterns ad vanced during the last decade. The theoretical summary is supplemented with some practical examples.