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XRPD—applications

Written by Maxwell Terban

Updated at March 30th, 2025

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Table of Contents

High-resolution X-ray powder diffraction (HR-XRPD) Key advantages: Target information:

High-resolution X-ray powder diffraction (HR-XRPD)

X-ray powder diffraction is ideal for identification, refinement, and solution of microcrystalline structures. This technique provides a rapid diagnostic for detecting impurities, quantifying phases, determining molecular-scale and morphological properties of matter, and much more.

Key advantages:

  • Focuses on long-range, periodic atomic arrangements
  • Provides crystal structure information
  • Excellent for phase identification and quantification
  • Can determine crystallite size and strain
  • Best suited for crystalline materials with long-range order

Target information:

  • Structural state: Discern crystalline, nanocrystalline, versus amorphous states of matter
  • Crystal structure: Identify or determine the unit cell, space group symmetry, and atomic positions
  • Crystallite size: The average or distribution of crystalline domain sizes in the sample
  • Crystallite morphology: Highly sensitive to crystalline domain shapes for nanomaterials or highly anisotropic crystallites
  • Microstructural properties: Macro- and microstrain, stacking defects, domain size, etc.
  • Crystal structure defects: Doping of heavy atoms, antisite defects, etc.
  • Phase identification: Search-match procedures to identify primary phases and impurities
  • Phase quantification: Quantification of weight fractions of mixed phases.
  • Rietveld refinement: Refinement of crystal structures to the diffraction pattern to obtain accurate structural parameters.
  • Whole powder pattern modeling: Modeling method for accurately simulating all scattering contributions, including thermal diffuse scattering, and effects from complex crystallite shapes and size distributions.

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