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QPDA – A User-Friendly, Interactive Program for Quantitative Phase and Crystal Size/Strain Analysis of Powder Diffraction Data
Published online by Cambridge University Press: 10 January 2013
Abstract
Recent developments in the Rietveld method for the analysis of powder diffraction data have seen the method evolve from its original purpose of crystal structure refinement to nclude the determination of phase abundance in polycrysalline mixtures and the estimation of crystal size and strain parameters. However, the Rietveld method is not easy to use and may deter many powder diffractionists, who are not inerested in structure refinement per se, from using the method in its non-structural applications.
In order to overcome the difficulties in using the Rietveld method, a program, QPDA (for Quantitative Powder Diffraction Analysis), has been written that sets the conditions necessary for a single or multi-phase refinement, runs the Rietveld program and extracts phase abundance and size/strain information from the refined parameters. The program comprises a user-friendly, default-driven system of subroutines, written initially in VAX Fortran, and operates from a database of inorganic materials frequently encountered in a wide range of minerals and materials science industries.
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