Get 20M+ Full-Text Papers For Less Than $1.50/day. Start a 14-Day Trial for You or Your Team.

Learn More →

A profile‐fitting procedure for analysis of broadened X‐ray diffraction peaks. I. Methodology

A profile‐fitting procedure for analysis of broadened X‐ray diffraction peaks. I. Methodology A convolutive profile‐fitting procedure is described for analysing X‐ray diffraction peak profiles broadened by microstructural factors (crystallite size and lattice disorder). The method requires, in a first stage, an accurate determination of the instrumental function, which is subsequently convoluted with a parametric function adjusted to fit the diffraction profile intensities of the specimen investigated. In the calibration of the instrument function throughout the angular range 20–145° in 2θ, 58 peaks of a well crystallized α‐quartz specimen are examined. Provision is made to include in the instrument function an exponential function containing an angle‐dependent asymmetry parameter. In the present methodology, a pseudo‐Voigt function is suggested to obtain the shape factors (integral breadth, peak width at half maximum, Gaussian content) that contain useful information related to the microstructural properties in the frame of the so‐called 'simplified methods' of line broadening analysis. Furthermore, if the optimized profile functions in the Fourier analysis of the broadened peaks are used directly, many relationships follow straightforwardly in the real‐space domain. In this way it is easy to apply the formalisms currently used to derive physical information (e.g. the Warren & Averbach and Vogel, Haase & Hosemann methods). http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Journal of Applied Crystallography Wiley

A profile‐fitting procedure for analysis of broadened X‐ray diffraction peaks. I. Methodology

Download PDF
7 pages

Loading next page...
 
/lp/wiley/a-profile-fitting-procedure-for-analysis-of-broadened-x-ray-o9syF9l3sP

References (9)

Publisher
Wiley
Copyright
Copyright © 1988 Wiley Subscription Services, Inc., A Wiley Company
ISSN
1600-5767
eISSN
1600-5767
DOI
10.1107/S0021889888006612
Publisher site
See Article on Publisher Site

Abstract

A convolutive profile‐fitting procedure is described for analysing X‐ray diffraction peak profiles broadened by microstructural factors (crystallite size and lattice disorder). The method requires, in a first stage, an accurate determination of the instrumental function, which is subsequently convoluted with a parametric function adjusted to fit the diffraction profile intensities of the specimen investigated. In the calibration of the instrument function throughout the angular range 20–145° in 2θ, 58 peaks of a well crystallized α‐quartz specimen are examined. Provision is made to include in the instrument function an exponential function containing an angle‐dependent asymmetry parameter. In the present methodology, a pseudo‐Voigt function is suggested to obtain the shape factors (integral breadth, peak width at half maximum, Gaussian content) that contain useful information related to the microstructural properties in the frame of the so‐called 'simplified methods' of line broadening analysis. Furthermore, if the optimized profile functions in the Fourier analysis of the broadened peaks are used directly, many relationships follow straightforwardly in the real‐space domain. In this way it is easy to apply the formalisms currently used to derive physical information (e.g. the Warren & Averbach and Vogel, Haase & Hosemann methods).

Journal

Journal of Applied Crystallography – Wiley

Published: Oct 1, 1988

There are no references for this article.