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X-ray Diffraction of Biological Samples01:10

X-ray Diffraction of Biological Samples

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X-ray diffraction or XRD is an analytical tool that utilizes X-rays to study ordered structures such as crystalline organic and inorganic samples, polycrystalline materials, proteins, carbohydrates, and drugs.
According to Bragg's law, when X-rays strike the sample positioned on a stage, the rays are  scattered by the electron clouds around the sample atoms. The  X-ray diffraction or scattering is caused by constructive interference of the X-ray waves that reflect off the internal...
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X-ray Crystallography02:18

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The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
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Updated: Jan 3, 2026

UV-Vis Spectroscopic Characterization of Nanomaterials in Aqueous Media
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UV-Vis Spectroscopic Characterization of Nanomaterials in Aqueous Media

Published on: October 25, 2021

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Revealing inconsistencies in X-ray width methods for nanomaterials.

Cody Kunka1, Brad L Boyce, Stephen M Foiles

  • 1Center for Integrated Nanotechnologies, Sandia National Laboratories, Albuquerque, NM 87185, USA. ckunka@sandia.gov blboyce@sandia.gov rdingre@sandia.gov.

Nanoscale
|November 21, 2019
PubMed
Summary

Evaluating X-ray diffraction width methods for nanomaterials revealed inconsistencies. Simple Scherrer methods are best for unloaded states, while Energy methods excel for loaded states, improving nanomaterial characterization.

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Area of Science:

  • Materials Science
  • Nanotechnology
  • Crystallography

Background:

  • X-ray diffraction (XRD) width methods are crucial for characterizing nanomaterials.
  • Existing methods, like Scherrer and Williamson-Hall, suffer from inconsistencies and misinterpretations.
  • Accurate size determination is vital for understanding material properties.

Purpose of the Study:

  • To systematically evaluate twenty-two XRD width methods for nanomaterial characterization.
  • To provide a consistent nomenclature for width methods.
  • To guide the selection and interpretation of XRD methods for various material states.

Main Methods:

  • Virtual X-ray diffractograms generated from atomistic simulations for direct comparison with ground truth.
  • Systematic evaluation of twenty-two width methods on a representative nanomaterial under thermal and mechanical loads.
  • Comparison of simulation results with experimental synchrotron diffraction data.

Main Results:

  • Popular methods, particularly Williamson-Hall, can yield incorrect trends.
  • Simple Scherrer methods accurately characterize unloaded nanomaterials.
  • Energy methods effectively characterize loaded nanomaterials.

Conclusions:

  • The study introduces a consistent nomenclature for XRD width methods.
  • XRD width method selection and interpretation are critical for accurate nanomaterial characterization.
  • This work enhances the utility of XRD for evaluating diverse nanomaterials under different conditions.