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A comparison of different Fourier transform procedures for analysis of diffraction data from noble gas fluids

Proctor, J. E.; Pruteanu, C. G.; Moss, B.; Kuzovnikov, M. A.; Ackland, G. J.; Monk, C. W.; Anzellini, S.

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Authors

C. G. Pruteanu

B. Moss

M. A. Kuzovnikov

G. J. Ackland

C. W. Monk

S. Anzellini



Abstract

A comparison is made between the three principal methods for the analysis of neutron and x-ray diffraction data from noble gas fluids by direct Fourier transform. All three methods (standard Fourier transform, Lorch modification, and Soper–Barney modification) are used to analyze four different sets of diffraction data from noble gas fluids. The results are compared to the findings of a full-scale real-space structure determination, namely, Empirical Potential Structure Refinement. Conclusions are drawn on the relative merits of the three Fourier transform methods, what information can be reliably obtained using each method, and which method is most suitable for the analysis of different kinds of diffraction data. The mathematical validity of the Lorch method is critically analyzed.

Citation

Proctor, J. E., Pruteanu, C. G., Moss, B., Kuzovnikov, M. A., Ackland, G. J., Monk, C. W., & Anzellini, S. (2023). A comparison of different Fourier transform procedures for analysis of diffraction data from noble gas fluids. Journal of Applied Physics, 134(11), Article 114701. https://doi.org/10.1063/5.0161033

Journal Article Type Article
Acceptance Date Aug 22, 2023
Online Publication Date Sep 19, 2023
Publication Date Sep 21, 2023
Deposit Date Sep 29, 2023
Publicly Available Date Oct 2, 2023
Journal Journal of Applied Physics
Print ISSN 0021-8979
Electronic ISSN 1089-7550
Publisher AIP Publishing
Peer Reviewed Peer Reviewed
Volume 134
Issue 11
Article Number 114701
DOI https://doi.org/10.1063/5.0161033
Keywords General Physics and Astronomy

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Copyright Statement
This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in (J. E. Proctor, C. G. Pruteanu, B. Moss, M. A. Kuzovnikov, G. J. Ackland, C. W. Monk, S. Anzellini; A comparison of different Fourier transform procedures for analysis of diffraction data from noble gas fluids. J. Appl. Phys. 21 September 2023; 134 (11): 114701.) and may be found at (https://pubs.aip.org/aip/jap/article/134/11/114701/2911687/A-comparison-of-different-Fourier-transform).





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