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Directional pair distribution function for diffraction line profile analysis of atomistic models.

Alberto Leonardi1, Matteo Leoni, Paolo Scardi

  • 1Department of Civil, Environmental and Mechanical Engineering, University of Trento, Via Mesiano 77, Trento (TN), I-38123, Italy.

Journal of Applied Crystallography
|February 12, 2013
PubMed
Summary
This summary is machine-generated.

A new directional pair distribution function method analyzes line broadening in nano-polycrystalline materials. It explains size and strain effects, including anisotropy and grain boundaries, for better microstructure characterization.

Keywords:
Warren–Averbach analysisdirectional pair distribution functiondistortion fieldsline profile analysismolecular dynamicsnano-polycrystalline microstructure

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Area of Science:

  • Materials Science
  • Crystallography
  • Computational Modeling

Background:

  • Nano-polycrystalline materials exhibit complex microstructures influencing their properties.
  • Line broadening in powder diffraction patterns is a key indicator of these microstructural features.
  • Existing methods often struggle to comprehensively describe both size and strain effects simultaneously.

Purpose of the Study:

  • To introduce the directional pair distribution function (DPDF) for analyzing line broadening.
  • To provide a unified framework for describing size effects of arbitrary domain shapes.
  • To offer a detailed explanation of strain effects, including anisotropy and grain boundary contributions.

Main Methods:

  • Calculation of powder patterns from atomistic models of nano-polycrystalline microstructures.
  • Development and application of the directional pair distribution function (DPDF).
  • Analysis of local atomic displacements to quantify strain effects.

Main Results:

  • The DPDF successfully describes line broadening due to size effects for various domain shapes.
  • It provides a detailed explanation of strain effects, considering anisotropy and grain boundary influences.
  • Results are directly interpretable using traditional methods like the Warren-Averbach analysis.

Conclusions:

  • The DPDF is a powerful tool for characterizing nano-polycrystalline microstructures.
  • It offers a comprehensive approach to understanding line broadening, encompassing size and strain.
  • This method enhances the interpretation of powder diffraction data for materials science applications.