Recovering local structure information from high-pressure total scattering experiments. Herlihy, A., Geddes, H. S., Sosso, G. C., Bull, C. L., Ridley, C. J., Goodwin, A. L., Senn, M. S., & Funnell, N. P. Journal of Applied Crystallography, 54(6):1546–1554, December, 2021. ![Recovering local structure information from high-pressure total scattering experiments [link]](https://bibbase.org/img/filetypes/link.svg "link")
Paper doi abstract bibtex 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.
@article{herlihy_recovering_2021,
title = {Recovering local structure information from high-pressure total scattering experiments},
volume = {54},
issn = {1600-5767},
url = {https://scripts.iucr.org/cgi-bin/paper?S1600576721009420},
doi = {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.},
language = {en},
number = {6},
urldate = {2022-01-05},
journal = {Journal of Applied Crystallography},
author = {Herlihy, Anna and Geddes, Harry S. and Sosso, Gabriele C. and Bull, Craig L. and Ridley, Christopher J. and Goodwin, Andrew L. and Senn, Mark S. and Funnell, Nicholas P.},
month = dec,
year = {2021},
pages = {1546--1554},
}
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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. 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