Evaluating the pressure dependence of PZT structures using a virtual reality environment

Journal Article · Tue May 16 00:00:00 EDT 2023 · Powder Diffraction

DOI:https://doi.org/10.1017/S0885715623000143· OSTI ID:1973884

Rodriguez, Mark A.; Krukar, John; Valdez, Nichole R.; Harris, James Z.; Perkins, Kathryn A.; DiAntonio, Christopher; Yang, Pin

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–O ₆ 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 Pb _0.99 (Zr _0.95 Ti _0.05 ) _0.98 Nb _0.02 O ₃ 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.

• Sponsoring Organization: USDOE
• OSTI ID: 1973884
• Journal Information: Powder Diffraction, Journal Name: Powder Diffraction Journal Issue: 2 Vol. 38; ISSN 0885-7156
• Publisher: Cambridge University Press (CUP)
• Country of Publication: United States
• Language: English