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Related Experiment Video

Updated: Jun 8, 2026

$Synthesis and Microdiffraction at Extreme Pressures and Temperatures$

Synthesis and Microdiffraction at Extreme Pressures and Temperatures

Published on: October 7, 2013

Recovering local structure information from high-pressure total scattering experiments.

Anna Herlihy^1,2, Harry S Geddes³, Gabriele C Sosso¹

¹Department of Chemistry, University of Warwick, Gibbet Hill, Coventry CV4 7AL, United Kingdom.

Journal of Applied Crystallography

|December 29, 2021

Summary

Researchers developed a new method to remove interference from pressure-transmitting media in neutron diffraction studies. This technique improves the accuracy of pair distribution functions (PDFs) for high-pressure crystalline materials analysis.

Keywords:

high pressure neutron diffraction pair distribution function total scattering

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Last Updated: Jun 8, 2026

$Synthesis and Microdiffraction at Extreme Pressures and Temperatures$

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Published on: October 7, 2013

$Studying Soft-matter and Biological Systems over a Wide Length-scale from Nanometer and Micrometer Sizes at the Small-angle Neutron Diffractometer KWS-2$

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Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering

Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering

Published on: November 5, 2018

Area of Science:

Materials Science
Crystallography
Condensed Matter Physics

Background:

High pressure is crucial for studying crystalline structure and phase behavior.
Neutron diffraction is a key technique for these investigations.
Existing methods are hindered by interference from pressure-transmitting media (PTMs).

Purpose of the Study:

To develop a method for subtracting PTM signals from neutron diffraction data.
To enable accurate high-pressure local structure determination.
To advance the understanding of crystalline materials under compression.

Main Methods:

Applied a molecular-dynamics-informed empirical correction.
Utilized a non-negative matrix factorization algorithm.
Subtracted pairwise correlations of methanol:ethanol PTM from neutron PDFs.

Main Results:

Successfully recovered the pure sample's PDF by removing PTM signal.
Demonstrated proof of principle with corrected high-pressure PDFs of Ni and MgO.
Presented the first local structure determination of α-quartz under hydrostatic pressure.

Conclusions:

The developed method effectively removes PTM interference in neutron PDFs.
Accurate high-pressure local structure analysis is now feasible.
This enables detailed study of crystalline material compression behavior.