title: Directional pair distribution function for diffraction line profile analysis of atomistic models.
abstract: 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.
authors: Department of Civil, Environmental and Mechanical Engineering, University of Trento, Via Mesiano 77, Trento (TN), I-38123,  Italy.
authors: Alberto
authors: A
authors: Leonardi
authors: Matteo
authors: M
authors: Leoni
authors: Paolo
authors: P
authors: Scardi
keywords: Warren–Averbach analysis; directional pair distribution function; distortion fields; line profile analysis; molecular dynamics; nano-polycrystalline microstructure
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