Directional pair distribution function for diffraction line profile analysis of atomistic models

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[1] Leonardi, Alberto
[2] Leoni, Matteo
[3] Scardi, Paolo
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Scardi, P. (paolo.scardi@ing.unitn.it) | 1600年 / International Union of Crystallography, 5 Abbey Road, Chester, CH1 2HU, United Kingdom卷 / 46期
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The concept of the directional pair distribution function is proposed to describe line broadening effects in powder patterns calculated from atomistic models of nano-polycrystalline microstructures. The approach provides at the same time a description of the size effect for domains of any shape and a detailed explanation of the strain effect caused by the local atomic displacement. The latter is discussed in terms of different strain types; also accounting for strain field anisotropy and grain boundary effects. The results can in addition be directly read in terms of traditional line profile analysis; such as that based on the Warren-Averbach method. © 2013 International Union of Crystallography;
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