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Updated: Sep 14, 2025

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High-quality ultra-fast total scattering and pair distribution function data using an X-ray free-electron laser.

Adam F Sapnik1, Philip A Chater2, Dean S Keeble2

  • 1Department of Chemistry, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen Ø, Denmark.

Iucrj
|July 22, 2025
PubMed
Summary
This summary is machine-generated.

High-energy X-ray free-electron lasers (XFELs) now enable femtosecond-timescale total scattering measurements. This breakthrough allows detailed atomic-scale structural analysis of materials, capturing rapid dynamic processes previously inaccessible.

Keywords:
XFELsfemtosecond studiesnanocrystalspair distribution functionpump–probetime-resolved studiestotal scattering

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • X-ray Scattering

Background:

  • High-quality total scattering data are crucial for understanding atomic structures in disordered materials.
  • Traditional synchrotron methods struggle to capture ultrafast structural dynamics due to millisecond timescale limitations.
  • X-ray free-electron lasers (XFELs) offer femtosecond X-ray pulses, presenting an opportunity for ultrafast scattering studies.

Purpose of the Study:

  • To demonstrate the capability of XFELs for ultrafast total scattering measurements.
  • To extend the accessible momentum transfer (Q) range for XFEL-based scattering experiments.
  • To validate XFELs as a viable tool for researchers utilizing total scattering and pair distribution function (PDF) analysis.

Main Methods:

  • Utilized the HED scientific instrument at the European XFEL with high-energy X-ray beams.
  • Collected normalized total scattering data (S(Q)) and pair distribution functions (PDFs) across a broad Q range (0.35–16.6 Å⁻¹).
  • Employed diverse analytical techniques including Rietveld refinement, PDF refinement, and Debye scattering analysis.

Main Results:

  • Achieved high-quality total scattering data from single femtosecond XFEL pulses (∼30 fs).
  • Successfully measured data from various sample types: crystalline, nanocrystalline, amorphous solids, liquids, and solutions.
  • Significantly expanded the maximum Q range for XFEL-based S(Q) measurements.

Conclusions:

  • XFELs are now a practical and powerful source for ultrafast total scattering and PDF studies.
  • The demonstrated capabilities enable the investigation of atomic motion on femtosecond timescales.
  • This advancement opens new research avenues for the broad scientific community using scattering techniques.