关键词: X射线衍射, 数据剖析, 结构解析, 电极材料, 构效关系

Abstract: X-ray diffraction (XRD) is a well-established technique for characterizing the crystal structure of materials, relying on the diffraction effects arising from the interaction between X-rays and crystalline samples. In routine practice, however, it is often reduced to a mere phase identification tool, leaving the rich structural information embedded in diffraction patterns largely unexplored. Grounded in the fundamental principles of XRD, this work systematically decodes diffraction data from four complementary perspectives—peak position, peak broadening, peak intensity, and Rietveld full-pattern refinement—and illustrates how each dimension contributes to a comprehensive understanding of structural information. Using case studies on electrode materials undergoing electrochemical lithium and sodium storage, we demonstrate the direct correlations between these microstructural features and battery performance, underscoring the essential role of XRD in probing electrochemical reaction mechanisms. This contribution aims to inspire researchers to recognize the wealth of data obtainable from conventional characterization techniques, promote the broader application of XRD in energy materials research, and encourage novice scientists to cultivate proficiency in data interpretation from fundamental analytical tools.

Key words: X-ray diffraction, Data analysis, Structural exploration, Electrode materials, Structure-activity relationship