Quantitative three-dimensional local order analysis of nanomaterials through electron diffraction

Abstract

Structure-property relationships in ordered materials have long been a core principle in materials design. However, the introduction of disorder into materials provides structural flexibility and thus access to material properties that are not attainable in conventional, ordered materials. To understand disorder-property relationships, the disorder – i.e., the local ordering principles – must be quantified. Local order can be probed experimentally by diffuse scattering. The analysis is notoriously difficult, especially if only powder samples are available. Here, we combine the advantages of three-dimensional electron diffraction – a method that allows single crystal diffraction measurements on sub-micron sized crystals – and three-dimensional difference pair distribution function analysis (3D-ΔPDF) to address this problem. In this work, we compare the 3D-ΔPDF from electron diffraction data with those obtained from neutron and x-ray experiments of yttria-stabilized zirconia (Zr0.82Y0.18O1.91) and demonstrate the reliability of the proposed approach.

Hidden structures: a driving factor to achieve low thermal conductivity and high thermoelectric performance

“…137 To overcome this, 3D-PDF and its variant 3D-ΔPDF were developed and are increasingly attracting attention. 136–143 Here, since the primary data collected are inherently 3D, PDF analysis yields both angular information and the magnitude of interatomic vectors. It is a relatively new technique, a brief overview of which is provided in the following section.…”

The pypadf package: computing the pair angle distribution function from fluctuation scattering data

“…The PADF is different from the 3D-�PDF (Schmidt et al, 2023), which can be used to map the pair displacements of defects in microcrystals with the 3D orientation resolved. The 3D-�PDF technique requires a crystalline structure to enable crystallographic methods with the sample orientation resolved.…”

Simple ePDF: A Pair Distribution Function Method Based on Electron Diffraction Patterns to Reveal the Local Structure of Amorphous and Nanocrystalline Materials

“…Weber and Simonov extended PDF analysis to disordered single crystals by introducing three-dimensional PDF [11]. Schmidt and coworkers combined 3D electron diffraction from single-crystal diffuse scattering with 3D difference PDF and obtained good results that they compared to XRD and neutron diffraction results [12]. Modelling of RDF from structural data was also developed for organic materials [13].…”