X-ray Diffraction Broadening Analysis

Popović, Stanko and Skoko, Željko (2015) X-ray Diffraction Broadening Analysis. Macedonian Journal of Chemistry and Chemical Engineering, 34 (1). pp. 39-49. ISSN 1857-5552

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The microstructural parameters of a crystalline sample can be determined by a proper analysis of XRD line profile broadening. The observed XRD line profile, h(e), is the convolution of the instrumental profile, g(e), and pure diffraction profile, f(e), caused by small crystallite (coherent domain) sizes, by faultings in the sequence of the crystal lattice planes, and by the strains in the crystallites. Similarly, f(e) is the convolution of the crystallite size/faulting profile, p(e), and the strain profile, s(e). The derivation of f(e) can be performed from h(e) and g(e) by the Fourier transform method, which does not require mathematical assumptions. The analysis of f(e) can be done by the Warren-Averbach method applied to the obtained Fourier coefficients. Simplified methods based on integral widths may also be used in studies where a good relative accuracy suffices. The relation among integral widths of f(e), p(e) and s(e) can be obtained if one assumes bell-shaped functions for p(e) and s(e). Integral width methods overestimate both strain and crystallite size parameters in comparison to the Warren-Averbach method. The crystallite size parameter is more dependent on the accuracy in the diffraction profile measurement, than it is the strain parameter. The precautions necessary for minimization of errors are suggested through examples. The crystallite size and strain parameters obtained by means of integral widths are compared with those which follow from the Warren-Averbach method. Recent approaches in derivation of microstructure are also mentioned in short.

Item Type: Article
Keywords: X-ray diffraction broadening, crystallite size and strain, deconvolution, integral width, Warren-Averbach method
Date: 2015
Subjects: NATURAL SCIENCES > Physics
Additional Information: This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License. Received: December 8, 2014. Accepted: January 5, 2015.
Divisions: Faculty of Science > Department of Physics
Publisher: Society of Chemists and Technologists of Macedonia
Depositing User: Gordana Stubičan Ladešić
Date Deposited: 22 Nov 2017 10:49
Last Modified: 22 Nov 2017 10:49
URI: http://digre.pmf.unizg.hr/id/eprint/5726

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