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Reciprocal‐space instrumental effects on the real‐space neutron atomic pair distribution function
Author(s) -
Qiu Xiangyun,
Božin Emil S.,
Juhas Pavol,
Proffen Thomas,
Billinge Simon J. L.
Publication year - 2004
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889803026670
Subject(s) - reciprocal lattice , neutron diffraction , pair distribution function , spallation neutron source , diffraction , range (aeronautics) , spallation , computational physics , distribution function , space (punctuation) , neutron , reciprocal , distribution (mathematics) , function (biology) , resolution (logic) , materials science , physics , optics , nuclear physics , mathematics , mathematical analysis , computer science , quantum mechanics , artificial intelligence , biology , composite material , operating system , linguistics , philosophy , evolutionary biology
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 0.5 Te 0.5 , 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.