Karlsen Martin A, Billet Jonas, Tao Songsheng, Van Driessche Isabel, Billinge Simon J L, Ravnsbæk Dorthe B
Department of Chemistry, Aarhus University, DK-8000Aarhus C, Denmark.
Department of Chemistry, Ghent University, 9000Ghent, Belgium.
J Appl Crystallogr. 2024 Jul 29;57(Pt 4):1171-1183. doi: 10.1107/S1600576724005624. eCollection 2024 Aug 1.
Structural modelling of pair distribution function (PDF) data of complex functional materials can be highly challenging. To aid the understanding of complex PDF data, this article demonstrates a toolbox for PDF analysis. The tools include denoising using principal component analysis together with the , and apps available through the online service 'PDF in the cloud' (, https://pdfitc.org/). The toolbox is used for both and PDF data for 3 nm TiO-bronze nanocrystals, which function as the active electrode material in a Li-ion battery. The tools enable structural modelling of the and PDF data, revealing two pristine TiO phases (bronze and anatase) and two lithiated Li TiO phases (lithiated versions of bronze and anatase), and the phase evolution during galvanostatic cycling is characterized.
复杂功能材料的对分布函数（PDF）数据的结构建模可能极具挑战性。为了帮助理解复杂的PDF数据，本文展示了一个用于PDF分析的工具箱。这些工具包括使用主成分分析进行去噪，以及通过在线服务“云端PDF”（https://pdfitc.org/）提供的相关应用程序。该工具箱用于3纳米TiO-青铜纳米晶体的X射线和中子PDF数据，这些纳米晶体在锂离子电池中用作活性电极材料。这些工具能够对X射线和中子PDF数据进行结构建模，揭示出两种原始TiO相（青铜相和锐钛矿相）以及两种锂化的Li₂TiO₃相（青铜相和锐钛矿相的锂化版本），并对恒电流循环过程中的相演变进行了表征。
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