On September 4, 2026, our paper was published in Newton, a Cell Press journal, titled “Determining Elastic and Acoustic Properties of Solids from Total Scattering.”

Using atomic pair distribution functions (PDFs) obtained from powder X-ray and neutron total scattering data, we constructed a local interaction model based on PDF peak features, from which effective local force constants and anharmonicity information were extracted. Based on this analysis, we then estimated the elastic and acoustic properties of various unary, binary, and ternary polycrystalline materials.

This work demonstrates that the local interaction information contained in PDF peaks can reflect long-wavelength elastic and acoustic responses, providing a powder-based experimental route for investigating long-wavelength lattice dynamics without relying on high-quality single crystals. The algorithms developed in this work have also been deployed on a cloud platform and are available for online use at pdfdata.org. The article is available at https://doi.org/10.1016/j.newton.2026.100674.

The Cell Press official news can be found at this link.

我们利用粉末全散射PDF研究固体弹性与声学性质的工作发表于Newton期刊

2026年9月4日，我们的论文发表于Cell Press旗下期刊《Newton》，文章题目为“从全散射PDF揭示固体弹性与声学性质”。

基于粉末X射线和中子全散射实验获得的原子对分布函数（pair distribution function，PDF），我们根据PDF峰的特征构建局域相互作用模型，从中提取有效局域力常数和非谐性信息，并据此计算多种一元、二元和三元多晶材料的弹性和声学性质。

该工作表明，PDF信号中的局域相互作用信息可反映长波弹性和声学响应，为利用粉末样品研究长波晶格动力学提供了一条不依赖高质量单晶的实验途径。本研究开发的相关算法已部署于云端平台，可通过pdfdata.org在线使用，欢迎访问。全文见：https://doi.org/10.1016/j.newton.2026.100674。

Cell Press官方新闻报道见链接。