Pb–Zr–Ti–O (PZT) perovskites span a large solid-solution range and have found widespread use due to their piezoelectric and ferroelectric properties that also span a large range. Crystal structure analysis via Rietveld refinement facilitates materials analysis via the extraction of the structural parameters. These parameters, often obtained as a function of an additional dimension (e.g., pressure), can help to diagnose materials response within a use environment. Often referred to as “in-situ” studies, these experiments provide an abundance of data. Viewing structural changes due to applied pressure conditions can give much-needed insight into materials performance. However, challenges exist for viewing/presenting results when the details are inherently three-dimensional (3D) in nature. For PZT perovskites, the use of polyhedra (e.g., Zr/Ti–O6 octahedra) to view bonding/connectivity is beneficial; however, the visualization of the octahedra behavior with pressure dependence is less easily demonstrated due to the complexity of the added pressure dimension. We present a more intuitive visualization by projecting structural data into virtual reality (VR). We employ previously published structural data for Pb0.99(Zr0.95Ti0.05)0.98Nb0.02O3 as an exemplar for VR visualization of the PZT R3c crystal structure between ambient and 0.62 GPa pressure. This is accomplished via our in-house CAD2VR™ software platform and the new CrystalVR plugin. The use of the VR environment enables a more intuitive viewing experience, while enabling on-the-fly evaluation of crystal data, to form a detailed and comprehensive understanding of in-situ datasets. Discussion of methodology and tools for viewing are given, along with how recording results in video form can enable the viewing experience.

Pb-Zr-Ti-O (PZT) 钙钛矿具有很大的固溶体范围，并且由于其压电和铁电特性也具有很大的范围，因此得到了广泛的应用。通过 Rietveld 精修进行的晶体结构分析有助于通过提取结构参数进行材料分析。这些参数通常作为附加维度（例如压力）的函数获得，可以帮助诊断使用环境内的材料响应。通常称为“原位”研究中，这些实验提供了大量的数据。查看由于施加的压力条件而引起的结构变化可以提供对材料性能急需的洞察。然而，当细节本质上是三维 (3D) 时，查看/呈现结果就存在挑战。对于PZT钙钛矿，使用多面体（例如Zr/Ti–O 6八面体）来观察键合/连接性是有益的；然而，由于增加的压力维度的复杂性，具有压力依赖性的八面体行为的可视化不太容易证明。我们通过将结构数据投影到虚拟现实（VR）中来呈现更直观的可视化。我们采用之前发布的 Pb 0.99 (Zr 0.95 Ti 0.05) 0.98 Nb 0.02 O 3作为环境压力和 0.62 GPa 压力之间 PZT R3c 晶体结构的 VR 可视化示例。这是通过我们内部的 CAD2VR™ 软件平台和新的 CrystalVR 插件来完成的。VR环境的使用可以带来更直观的观看体验，同时可以对晶体数据进行动态评估，从而对现场数据集形成详细而全面的了解。讨论了观看的方法和工具，以及如何以视频形式记录结果来实现观看体验。