Naslov
Powder-pattern-fitting methods in structure determination

Autori
Gržeta, Biserka ; Toraya, Hideo

Izvornik
Croatica Chemica Acta (0011-1643) 67 (1994), 2; 273-288

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
X-ray powder diffraction ; structure determination ; Rietveld method

Sažetak
The Rietlveld method is a well known powder-pattern-fittting method which consists in adjusting the complete theoretical diffraction pattern, calculated on the basis of the model for the sample crystal structure, to the experimental powder diffraction pattern. In the fitting procedure, the structure model is being refined. The Rietveld method also enables determination of some other structural properties of the materials like crystallite size and strains, and the quantitive phase analysis of a multicomponent mixture. Complementary fitting methods to the Rietveld method are the individual profile fitting method and the whole-powder-pattern decomposition method, which do not require structural models. The individual profile fitting enables decomposition of the overlapping diffraction lines in the small range of the powder pattern, while the whole-powder-pattern decomposition method simultaneously decomposes the whole powder pattern into individual lines and refines the unit-cell parameters of the sample. Although the powder-pattern-fitting methods are not methods for direct structure determination, they are very powerful tools in the course of structure determination when the sample is not available in the single crystal form. Several examples of the application of described methods in structure determination are presented.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

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