Simulating the diffraction line profile from nanocrystalline powders using a spherical harmonics expansion.

Autor: Beyerlein KR; Center for Free-Electron Laser Science, Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, Hamburg, 22761, Germany., Scardi P; Department of Civil, Environment and Mechanical Engineering, University of Trento, via Mesiano 77, Trento, Trento 38123, Italy.
Jazyk: angličtina
Zdroj: Acta crystallographica. Section A, Foundations and advances [Acta Crystallogr A Found Adv] 2018 Nov 01; Vol. 74 (Pt 6), pp. 640-646. Date of Electronic Publication: 2018 Oct 04.
DOI: 10.1107/S2053273318011452
Abstrakt: An accurate description of the diffraction line profile from nanocrystalline powders can be obtained by a spherical harmonics expansion of the profile function. The procedure outlined in this work is found to be computationally efficient and applicable to the line profile for any crystallite shape and size. Practical examples of the diffraction pattern peak profiles resulting from cubic crystallites between 1 and 100 nm in size are shown.
Databáze: MEDLINE
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