Pair distribution function and structure factor of spherical particles
Pair distribution function and structure factor of spherical particles
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DOI：
10.1103/physrevb.73.094107
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发表时间：
2006-03-01
影响因子：
3.7
通讯作者：
Conradson, SD
中科院分区：
文献类型：
--
作者：
Howell, RC;Proffen, T;Conradson, SD
提供全散射粉末衍射的中子散裂源仪器的可用性导致使用对分布函数进行实空间结构分析的应用增加。目前，对分布精化过程中有限尺寸效应的解析处理是有限的。为此，推导了包络函数，将无限固体的对分布函数转化为具有相同晶体结构的球形粒子的对分布函数。然后考虑颗粒大小的分布，并利用相关包络函数仅从其对分布函数来预测实验样品的颗粒大小分布。最后，补充了现有衍射分析的丰富内容，对所有考虑的粒径分布精确计算了球形颗粒结构因子的峰展宽，表示为包络函数衍生的卷积，并讨论了峰最大值、偏移量和不对称性。
The availability of neutron spallation-source instruments that provide total scattering powder diffraction has led to an increased application of real-space structure analysis using the pair distribution function. Currently, the analytical treatment of finite size effects within pair distribution refinement procedures is limited. To that end, an envelope function is derived which transforms the pair distribution function of an infinite solid into that of a spherical particle with the same crystal structure. Distributions of particle sizes are then considered, and the associated envelope function is used to predict the particle size distribution of an experimental sample of gold nanoparticles from its pair distribution function alone. Finally, complementing the wealth of existing diffraction analysis, the peak broadening for the structure factor of spherical particles, expressed as a convolution derived from the envelope functions, is calculated exactly for all particle size distributions considered, and peak maxima, offsets, and asymmetries are discussed.