论文标题
一种用于处理各向异性X射线原子对分布函数的球形谐波方法
A spherical harmonics method for processing anisotropic X-ray atomic pair distribution functions
论文作者
论文摘要
描述了一种通用的球形谐波方法，用于在这项工作中提取各向异性对分布函数（PDF）。在功能结晶材料的结构研究中，迫切需要对外部刺激（例如电场和压力）应用局部结构的研究。 PDF分析是局部结构研究的建立良好的技术，但是X射线PDF数据的提取通常基于各向同性X射线结构函数的角度整合，这对于依赖方向依赖性刺激的材料的各向异性响应不再有效。因此，我们开发了一种先进的球形谐波方法，以基于三维衍射几何形状和傅立叶变换，将二维X射线衍射模式转化为各向异性PDF数据。然后介绍了PBZR0.54TI0.46O3陶瓷的电场诱导的局部结构变化，以证明该方法的有效性。
A general spherical harmonics method is described for extracting anisotropic pair distribution functions (PDF) in this work. In the structural study of functional crystallized materials, the investigation of the local structures under the application of external stimuli, such as electric field and stress, is in urgent need. A well-established technique for local structure studies is PDF analysis, but the extraction of the X-ray PDF data is usually based on angular integrations of isotropic X-ray structure functions, which is no longer valid for the anisotropic responses of the materials under orientation-dependent stimuli. Therefore, we have developed an advanced spherical harmonics method to transform two-dimensional X-ray diffraction patterns into anisotropic PDF data, based on three-dimensional diffraction geometry and Fourier transform. The electrical-field-induced local structural change in the PbZr0.54Ti0.46O3 ceramics is then presented to demonstrate the method's effectiveness.
