期刊
JOURNAL OF APPLIED CRYSTALLOGRAPHY
卷 54, 期 -, 页码 1546-1554出版社
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S1600576721009420
关键词
total scattering; high pressure; neutron diffraction; pair distribution function
资金
- Science and Technology Facilities Council
- University of Warwick
- European Research Council [788144]
- Faraday Institution [FIRG017]
- Royal Society [UF160265]
High pressure is a powerful thermodynamic tool in exploring crystalline structure and phase behavior, but local structure measurements using neutron diffraction have been limited by the presence of a pressure-transmitting medium (PTM). This study introduces a method to subtract the influence of PTM and successfully obtain high-pressure PDFs for crystalline materials. Corrected high-pressure PDFs of simple crystalline materials and the first local structure determination of alpha-quartz under hydrostatic pressure are demonstrated.
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 alpha-quartz under hydrostatic pressure is presented, extracting compression behaviour of the real-space structure.
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