The effects of thermal vibrations on X-ray powder diffraction patterns are discussed. Special considerations for extremely small crystallites are described, including the occurrence of surface and edge vibrational modes, and a restriction on the maximum phonon wavelength. In doing so, a complete temperature diffuse scattering (TDS) model is presented, which includes the influence of these features on: the Debye-Waller parameter; first-order TDS; and higher-order TDS terms. The importance of using an accurate TDS representation is studied as a function of temperature and crystallite size. It is found that a misrepresentation of the TDS for small crystallites can lead to an error in the determined Debye-Waller parameter on the order of 20-40% and a slight overestimation of the peak broadening. While the presented theory is primarily developed considering X-ray scattering, the same expressions are expected to describe the TDS in faster-than-sound neutron powder diffraction measurements.



Titolo: Temperature diffuse scattering of nanocrystals
Autori: Beyerlein, Kenneth Roy; Leoni, Matteo; Scardi, Paolo
Autori Unitn: 
Beyerlein, Kenneth Roy
Leoni, Matteo
Scardi, Paolo
Titolo del periodico: ACTA CRYSTALLOGRAPHICA. SECTION A
Anno di pubblicazione: 2012
Numero e parte del fascicolo: 3
Codice identificativo Scopus: 2-s2.0-84860166579
Codice identificativo ISI: WOS:000303003600009
Digital Object Identifier (DOI): 10.1107/S0108767312009853
Handle: http://hdl.handle.net/11572/92695
Appare nelle tipologie:03.1 Articolo su rivista (Journal article)

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