Reciprocal-space instrumental effects on the real-space neutron atomic pair distribution function

Xiangyun Qiu, Emil S. Božin, Pavol Juhas, Thomas Proffen, Simon J.L. Billinge

Research output: Contribution to journalArticlepeer-review

92 Scopus citations

Abstract

An atomic pair distribution function (PDF) neutron powder diffraction round-robin experiment was performed on six diffractometers at three spallation sources. Instrument-specific effects on the real-space PDF were investigated, such as finite measurement range, the instrument resolution and the asymmetric shape of diffraction peaks. Two illustrative samples, a perfectly long-range-ordered element, Pb, and a locally strained alloy ZnSe 0.5Te0.5, were measured at low temperatures. Various aspects of the PDF were explored, either qualitatively by direct comparison or quantitatively via structural modelling. Future implementation of modelling codes incorporating some of these instrumental effects are also discussed.

Original languageEnglish
Pages (from-to)110-116
Number of pages7
JournalJournal of Applied Crystallography
Volume37
Issue number1
DOIs
StatePublished - Feb 2004
Externally publishedYes

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