Simulating X-ray diffraction of textured films

Dag W. Breiby, Oliver Bunk, Jens Wenzel Andreasen, Henrik Till Lemke, Martin Meedom Nielsen

    Research output: Contribution to journalJournal articleResearchpeer-review

    Abstract

    Computationally efficient simulations of grazing-incidence X-ray diffraction (GIXD) are discussed, with particular attention given to textured thin polycrystalline films on supporting substrates. A computer program has been developed for simulating scattering from thin films exhibiting varying degrees of preferred orientation. One emphasized common case is that of a 'fibre' symmetry axis perpendicular to the sample plane, resulting from crystallites having one well defined crystal facet towards the substrate, but no preferred inplane orientation. Peak splitting caused by additional scattering from the totally substrate-reflected beam ( two-beam approximation) and refraction effects are also included in the program, together with the geometrical intensity corrections associated with GIXD measurements. To achieve 'user friendliness' for scientists less familiar with diffraction, the mathematically simplest possible descriptions are sought whenever feasible. The practical use of the program is demonstrated for a selected thin-film example, perylene, which is of relevance for organic electronics.
    Original languageEnglish
    JournalJournal of Applied Crystallography
    Volume41
    Pages (from-to)262-271
    ISSN0021-8898
    DOIs
    Publication statusPublished - 2008

    Keywords

    • Grazing-incidence X-ray diffraction (GIXD)
    • Wide-angle X-ray scattering (WAXS)
    • Thin films
    • Simulations
    • Fibre diffraction

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