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Yell : a computer program for diffuse scattering analysis via three‐dimensional delta pair distribution function refinement
Author(s) -
Simonov A.,
Weber T.,
Steurer W.
Publication year - 2014
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s1600576714008668
Subject(s) - reciprocal lattice , pair distribution function , binary number , function (biology) , computer science , scattering , distribution (mathematics) , fourier transform , source code , code (set theory) , statistical physics , computational physics , computational science , physics , optics , mathematics , mathematical analysis , quantum mechanics , set (abstract data type) , arithmetic , diffraction , operating system , evolutionary biology , biology , programming language
Yell , a program for routine refinement of disorder models against single‐crystal diffuse scattering data, is presented. The analysis is based on the three‐dimensional delta pair distribution function (3D‐ΔPDF) method, which provides direct access to interatomic correlations in real crystal structures. Substitutional, displacive and size‐effect disorder models are covered. The input file format supports flexible usage of arithmetic expressions for constraining dependent parameter values. The program is designed to be run on desktop computers. By using an efficient fast‐Fourier‐transform‐based diffuse scattering calculation algorithm, full least‐square refinements of medium complexity disorder models may be performed within minutes or hours, even if the experimental diffuse scattering is represented by large and fine‐sampled reciprocal space volumes. The program is written in C++ and the source code is distributed under the GPL licence. Binary distributions are currently available for Mac and Windows operating systems.