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Recovering local structure information from high‐pressure total scattering experiments
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Herlihy, Anna, Geddes, Harry S., Sosso, Gabriele C., Bull, Craig L., Ridley, Christopher J., Goodwin, Andrew L., Senn, Mark S. and Funnell, Nicholas P. (2021) Recovering local structure information from high‐pressure total scattering experiments. Journal of Applied Crystallography, 54 (6). pp. 1546-1554. doi:10.1107/s1600576721009420 ISSN 0021-8898.
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Official URL: https://doi.org/10.1107/s1600576721009420
Abstract
High pressure is a powerful thermodynamic tool for exploring the structure and the phase behaviour of the crystalline state, and is now widely used in conventional crystallographic measurements. High‐pressure local structure measurements using neutron diffraction have, thus far, been limited by the presence of a strongly scattering, perdeuterated, pressure‐transmitting medium (PTM), the signal from which contaminates the resulting pair distribution functions (PDFs). Here, a method is reported for subtracting the pairwise correlations of the commonly used 4:1 methanol:ethanol PTM from neutron PDFs obtained under hydrostatic compression. The method applies a molecular‐dynamics‐informed empirical correction and a non‐negative matrix factorization algorithm to recover the PDF of the pure sample. Proof of principle is demonstrated, producing corrected high‐pressure PDFs of simple crystalline materials, Ni and MgO, and benchmarking these against simulated data from the average structure. Finally, the first local structure determination of α‐quartz under hydrostatic pressure is presented, extracting compression behaviour of the real‐space structure.
Item Type: | Journal Article | ||||||||||||||||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Chemistry > Computational and Theoretical Chemistry Centre |
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SWORD Depositor: | Library Publications Router | ||||||||||||||||||
Library of Congress Subject Headings (LCSH): | Crystals, High pressure crystallography , Neutrons -- Diffraction, Neutrons -- Scattering , Crystals -- Structure | ||||||||||||||||||
Journal or Publication Title: | Journal of Applied Crystallography | ||||||||||||||||||
Publisher: | International Union of Crystallography | ||||||||||||||||||
ISSN: | 0021-8898 | ||||||||||||||||||
Official Date: | 1 December 2021 | ||||||||||||||||||
Dates: |
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Volume: | 54 | ||||||||||||||||||
Number: | 6 | ||||||||||||||||||
Page Range: | pp. 1546-1554 | ||||||||||||||||||
DOI: | 10.1107/s1600576721009420 | ||||||||||||||||||
Status: | Peer Reviewed | ||||||||||||||||||
Publication Status: | Published | ||||||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||||||||||||
Date of first compliant deposit: | 26 November 2021 | ||||||||||||||||||
Date of first compliant Open Access: | 29 November 2021 | ||||||||||||||||||
RIOXX Funder/Project Grant: |
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