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Full-profile search-match by the Rietveld method.

Luca Lutterotti1,2, Henry Pillière3, Christophe Fontugne3

  • 1Dipartimento Ingegneria Industriale, Università di Trento, Italy.

Journal of Applied Crystallography
|June 26, 2019
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Summary
This summary is machine-generated.

A novel search-match method uses optimized Rietveld fitting on raw diffraction data for rapid phase identification and quantification. This advanced technique is applicable to various diffraction experiments and sample types, enhancing materials analysis.

Keywords:
Rietveld methoddiffractionfull profilequantitative analysissearch–match

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Area of Science:

  • Crystallography
  • Materials Science
  • Computational Chemistry

Background:

  • Traditional methods rely on identified diffraction lines, which can be problematic for complex or nanocrystalline samples.
  • Existing search-match procedures may lack speed and applicability across diverse diffraction techniques.

Purpose of the Study:

  • To develop and validate a new search-match procedure for materials analysis.
  • To improve the speed, accuracy, and versatility of phase identification in diffraction experiments.

Main Methods:

  • An optimized Rietveld fitting approach applied directly to raw diffraction data.
  • Utilizes crystal structure databases and instrumental geometry for comprehensive analysis.
  • Development of a user-friendly web interface for accessibility.

Main Results:

  • The new method bypasses the need for pre-identified diffraction lines, offering a more robust approach.
  • Demonstrates applicability to X-ray, neutron, and electron diffraction, including nanocrystalline materials.
  • Enables rapid phase quantification and characterization of microstructural features.

Conclusions:

  • The optimized Rietveld fitting search-match procedure offers a significant advancement in diffraction data analysis.
  • Its speed and broad applicability make it suitable for routine use in materials research.
  • The accuracy of phase identification is contingent on the completeness of the crystal structure database.