Yell: a computer program for diffuse scattering analysis via three-dimensional delta pair distribution function refinement
Yell: a computer program for diffuse scattering analysis via three-dimensional delta pair distribution function refinement
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Yell：通过三维 delta 对分布函数细化进行漫散射分析的计算机程序
DOI：
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发表时间：
2014
期刊：
影响因子：
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通讯作者：
W. Steurer
中科院分区：
文献类型：
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作者：
A. Simonov;T. Weber;W. Steurer
Yell，一个程序，对单晶漫散射数据的无序模型的常规细化。分析是基于三维δ对分布函数（3D-ΔPDF）的方法，它提供了直接访问原子间的关联在真实的晶体结构。取代，displacive和尺寸效应的障碍模型。输入文件格式支持灵活使用算术表达式来约束依赖参数值。该程序是为在台式计算机上运行而设计的。通过使用高效的基于快速傅立叶变换的漫散射计算算法，可以在几分钟或几小时内执行中等复杂度无序模型的完全最小二乘细化，即使实验漫散射由大的和精细采样的倒易空间体积表示。该程序是用C++编写的，源代码在GPL许可证下分发。二进制发行版目前可用于Mac和Windows操作系统。
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.