151. Recovering local structure information from high‐pressure total scattering experiments
- Author
-
Craig L. Bull, Nicholas P. Funnell, A. Herlihy, G.C. Sosso, Harry S. Geddes, Andrew L. Goodwin, Senn, and Christopher J. Ridley
- Subjects
Materials science ,total scattering ,Neutron diffraction ,Phase (waves) ,02 engineering and technology ,010402 general chemistry ,01 natural sciences ,General Biochemistry, Genetics and Molecular Biology ,Matrix decomposition ,Condensed Matter::Materials Science ,neutron diffraction ,Simple (abstract algebra) ,Neutron ,QD ,Nuclear Experiment ,QC ,Scattering ,Pair distribution function ,021001 nanoscience & nanotechnology ,Research Papers ,0104 chemical sciences ,Computational physics ,high pressure ,Distribution function ,pair distribution function ,0210 nano-technology - Abstract
A method for subtracting the pairwise correlations of a pressure-transmitting medium from neutron pair distribution functions obtained under hydrostatic compression is presented and applied to Ni, MgO and α-quartz., 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.
- Published
- 2021