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

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract / Description of output

A comparison is made between the three principal methods for 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 analyse 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 analysis of different kinds of diffraction data. The mathematical validity of the Lorch method is critically analysed.
Original languageEnglish
Article number114701
Pages (from-to)1-11
Number of pages11
JournalJournal of applied physics
Volume134
Issue number11
DOIs
Publication statusPublished - 21 Sept 2023

Keywords / Materials (for Non-textual outputs)

  • physics.comp-ph
  • cond-mat.other

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