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Related Experiment Video

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Revealing phase boundaries by weighted parametric structural refinement.

Frederick Marlton1, Stefano Checchia2, John Daniels3

  • 1Department of Chemistry and iNANO, Aarhus University, Langelandsgade, Aarhus 8000, Denmark.

Journal of Synchrotron Radiation
|September 7, 2019
PubMed
Summary

A new weighted parametric method improves in situ analysis of structural phase transitions using powder diffraction. This technique refines phase boundary composition, enhancing data interpretation for complex materials.

Keywords:
Rietveld refinementferroelectricsparametricspowder diffraction

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Area of Science:

  • Materials Science
  • Crystallography
  • Solid-State Chemistry

Background:

  • Parametric Rietveld refinement is crucial for studying in situ structural phase transitions via powder diffraction.
  • Low-resolution detectors and overlapping Bragg peaks hinder the observation of these transitions.

Purpose of the Study:

  • To develop and demonstrate a weighted parametric method for improved analysis of structural phase transitions.
  • To enable refinement of phase boundary composition, even with challenging diffraction data.

Main Methods:

  • A novel weighted parametric approach was implemented, restraining the scale factor using an inverse tangent function.
  • The method was tested on compositionally graded lead-free piezoelectric systems: (BiFeO3)x(Bi0.5K0.5TiO3)y(Bi0.5Na0.5TiO3)1-x-y and (Bi0.5Na0.5TiO3)x(BaTiO3)1-x.

Main Results:

  • The inverse tangent function effectively restrains the scale factor, allowing phase boundary composition to be refined.
  • Successful application to low-resolution diffraction data and complex multiphase samples.

Conclusions:

  • The demonstrated weighted parametric method is effective for analyzing structural phase transitions in challenging diffraction scenarios.
  • This technique enhances the study of materials with weak peak splitting or complex compositions.