Atomic pair distribution function analysis

• Verfasst von: Billinge, Simon J.L. [VerfasserIn]
• Verfasst von: Jensen, Kirsten M. Ø. [VerfasserIn]
• Titel: Atomic pair distribution function analysis
• Titelzusatz: a primer
• Verf.angabe: Simon J. L. Billinge and Kirsten M. Ø. Jensen
• Verlagsort: Oxford ; New York
• Verlag: Oxford University Press
• E-Jahr: 2023
• Jahr: [2023]
• Umfang: xxiv, 241 Seiten
• Illustrationen: Illustrationen, Diagramme
• Gesamttitel/Reihe: IUC Texts on crystallography ; 22
• Fussnoten: Literaturverzeichnis: Seite 224-235
• ISBN: 978-0-19-888580-1
• ISBN: 978-0-19-888581-8
• DOI: doi:10.1093/oso/9780198885801.001.0001
• Schlagwörter: (s)Röntgenstreuung / (s)Neutronenstreuung / (s)Elektronenstreuung / (s)Atom / (s)Paarverteilungsfunktion / (s)Pulvermethode / (s)Strukturaufklärung / (s)Modellierung
• Sprache: eng
• RVK-Notation: UQ 8000
• K10plus-PPN: 1875474196

Abstract

"This book presents hands-on worked problems and solutions for modelling the structure of nanomaterials and disorder in crystals. It supplies atomic pair distribution function (PDF) data and takes the reader step by step through the process of analysing the data to understand details of the local atomic or magnetic structure. It has worked examples using the programs PDFgui and diffpy-cmi. The chapters progress systematically from simple to more complicated examples allowing the reader to build confidence and indepence. The book covers tips and tricks for obtaining good PDFs from raw x-ray and electron diffraction data. It goes through the process of getting started with the PDFgui and diffpy-cmi programs. It then takes real examples from the published literature and shows how scientific questions were answered by the modelling. The scientific examples covered include fitting local structure of complex crystals, fitting multi-phase samples, r-dependent fitting to explore local symmetry breaking, understanding structural phase transitions by modelling temperature-dependent datasets, modelling nanoparticle structures using attenuated average structure models and discrete cluster models, modelling data from polycrystalline thin film samples, intercolated metal organic framework compounds, and carrying out a magnetic PDF structure refinement"--