Temperature diffuse scattering of nanocrystals

Stringa bibliografica K.R. Beyerlein, M. Leoni, P. Scardi, "Temperature diffuse scattering of nanocrystals" in ACTA CRYSTALLOGRAPHICA. SECTION A, v. 68, n. 3 (2012), p. 382-392. - URL: http://journals.iucr.org/a/issues/2012/03/00/ib5010/ib5010.pdf . - DOI: 10.1107/S0108767312009853

Dettaglio

Breve descrizione dei contenuti: 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.