AI 中文总结
该研究提出基于3D-dPDF的X射线热漫散射计算方法，经硅单晶实验验证，其R2残差低于5%，可同等分析热与静态关联无序。
AI 中文摘要
我们提出一种基于三维差分布对分布函数（3D-dPDF）计算X射线热漫散射的方法。在简谐近似下，该方法是精确的，因为它包含了所有阶次的多声子散射。单次傅里叶变换即可得到倒易空间大范围内的漫散射强度。我们将该方法与硅单晶上测量的实验漫散射进行了测试，除了标度和背景外未进行任何精修，计算得到的强度与测量强度的R2残差低于5%。由于该方法采用了与成熟Yell程序相同的对关联语言，热关联无序和静态关联无序在分析中处于同等地位。
英文摘要
We introduce a method for calculating X-ray thermal diffuse scattering based on the three-dimensional difference pair distribution function (3D-dPDF). Within the harmonic approximation the method is exact, as it includes all orders of multi-phonon scattering. A single Fourier transform delivers the diffuse intensity over large volumes of reciprocal space. We tested the method against experimental diffuse scattering measured on a silicon single crystal. With nothing refined beyond a scale and a background, the calculation reproduces the measured intensity to an R2 residual below 5%. Because the method uses the same pair-correlation language as the established Yell program, thermal and static correlated disorder enter the analysis on equal footing.
