Powder Diffraction

Table of Contents - December 2011 - Volume 26, Supplement S1  

Powder Diffraction Software

Automated parametric Rietveld refinement: Applications in reaction kinetics and in the extraction of microstructural information

P. Rajiva1, R. E. Dinnebiera1 c1, M. Jansena1 and M. Joswiga2

a1 Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569, Stuttgart, Germany

a2 Institute for Geophysics, Stuttgart University, Azenbergstraße 16, 70174, Stuttgart, Germany

Abstract

Two applications of parametric Rietveld refinement employing a newly developed robust computer program are presented. The first application focuses on the parametric kinetic analysis of the reactions involving phase transitions of various polymorphic forms of copper phthalocyanine pigments. The second application concerns the parameterization of crystallite size with respect to experimental temperature. XRPD data for nanocrystalline titanium dioxide measured in dependence on temperature are used in this case study. Both the applications were realized with the help of the developed program in combination with the launch mode of topas® software.

(Received August 04 2011)

(Accepted October 11 2011)

Key words

  • parametric Rietveld refinement;
  • sequential Rietveld refinement;
  • crystallite size;
  • reaction kinetics;
  • copper phthalocyanine;
  • titanium dioxide;
  • topas

Correspondence:

c1 Electronic mail: r.dinnebier@fkf.mpg.de