Solving disorder in (3D) real space : a comparative study of the three-dimensional difference pair distribution function and atomic resolution holography reconstructions
© Jens R. Stellhorn et al. 2025.
| Publié dans: | Journal of applied crystallography. - 1998. - 58(2025), Pt 5 vom: 01. Okt., Seite 1605-1614 |
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| Auteur principal: | |
| Autres auteurs: | , , |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2025
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| Accès à la collection: | Journal of applied crystallography |
| Sujets: | Journal Article 3D-ΔPDF atomic resolution holography diffuse scattering disorder three-dimensional difference pair distribution function analysis |
| Résumé: | © Jens R. Stellhorn et al. 2025. The quantitative analysis of local ordering principles in disordered crystalline systems has gained much attention over the past few years, as it is often considered crucial for optimizing material functionality. This development has been driven by significant advancements in computational and experimental methods, which have led to the establishment and widespread use of various analytical techniques. In this study, we perform model calculations to compare the effectiveness of atomic resolution holography and three-dimensional difference pair distribution function analysis (3D-ΔPDF). Using Cu3Au as a model system, we demonstrate an approach to derive local order parameters quantitatively and show that both techniques are well suited to quantifying chemical short-range order correlations and local bond-distance variations. By evaluating the strengths and limitations of both techniques, we advocate for their combined use to solve complex short-range order problems accurately |
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| Description: | Date Revised 11.10.2025 published: Electronic-eCollection Citation Status PubMed-not-MEDLINE |
| ISSN: | 0021-8898 |
| DOI: | 10.1107/S1600576725005977 |