Atomic Pair Distribution Function Analysis: A Primer

by Simon Billinge, Kirsten Jensen

Overview

Since the early 1990s the atomic pair distribution function (PDF) analysis of powder diffraction data has undergone something of a revolution in its ability to do just that: yield important structural information beyond the average crystal structure of a material. With the advent of advanced sources, computing and algorithms, it is now useful for studying the structure of nanocrystals, clusters and molecules in solution or otherwise disordered in space, nanoporous materials and things intercalated into them, and to look for local distortions and defects in crystals. It can be used in a time-resolved way to study structural changes taking place during synthesis and in operating devices, and to map heterogeneous systems.

Although the experiments are somewhat straightforward, there can be a gap in knowledge when trying to use PDF to extract structural information by modelling. This book addresses this gap and guides the reader through a series of real life worked examples that gradually increase in complexity so the reader can have the independence and confidence to apply PDF methods to their own research and answer their own scientific questions.

The book is intended for graduate students and other research scientists who are new to PDF and want to use the methods but are unsure how to take the next steps to get started.

Product Details

ISBN-13:	9780198885801
Publisher:	Oxford University Press
Publication date:	02/23/2024
Series:	International Union of Crystallography Texts on Crystallography
Pages:	272
Product dimensions:	9.30(w) x 7.10(h) x 1.20(d)

About the Author

Simon Billinge, Professor of Materials Science and of Applied Physics and of Applied Mathematics, Department of Applied Physics and Applied Mathematics, Columbia University,,Kirsten Jensen, Associate Professor of Chemistry

Professor Billinge has dedicated his life to finding and characterizing local structures, local distortions and hidden symmetries in materials. It all started with an undergrad in Metallurgy and Materials Science at Oxford University, then a PhD at University of Pennsylvania. This led to an interest in the physics of materials and the physics of scattering and a 13 year stint in a Physics and Astronomy Department at Michigan State University. Since 2008 he has been in his current position at Columbia University, with an additional 14 year joint appointment at Brookhaven National Laboratory. He is best known for his contributions to the development of the PDF method, the topic of this book, into a powerful modern materials characterization tool.

Kirsten M. Ø. Jensen's undergraduate and PhD studies were both completed at Aarhus University in Denmark, graduating in 2013. She was at this point already very interested in structure/property relations in nanoscale materials, and after her PhD, she joined Prof. Billinge's group at Columbia University for a postdoctoral fellowship. She has been at University of Copenhagen since 2015 where she leads her research group. She is known for her innovative application of x-ray scattering methods, and especially PDF analysis, to problems in nanomaterials chemistry.

Table of Contents

1. Introduction and review1.1 What this book is not1.2 What this book is1.3 Why PDF? 1.4 Software2. PDF Primer2.1 Introduction2.2 X-ray scattering from materials2.3 Obtaining the PDF from x-ray total scattering data2.4 The pair distribution function2.5 Extracting structural information from the PDF2.6 Measurement of total scattering data2.7 It is time to start modelling!3. PDF modelling of simple crystal structures: Bulk Ni and Pt nanoparticles3.1 Introduction and overview3.2 The question3.3 The result3.4 The experiment3.5 What next? 3.6 Wait, what? How do I do that? 3.7 Problems3.8 Solution3.9 Diffpy-CMI solution4. Getting the PDF4.1 Introduction and overview4.2 The question4.3 The result4.4 The experiment4.5 What next? 4.6 Wait, what? How do I do that? 4.7 results4.8 problems4.9 solution5. Quantification of sample phase composition: physical mixtures of Si and Ni5.1 Introduction and overview5.2 The question5.3 The result5.4 The experiment5.5 What next? 5.6 Wait, what? How do I do that? 5.7 Problems5.8 Solution5.9 Diffpy-CMI Solution6. More advanced crystal structure modeling: the room-temperature structure of crystalline Ba0.7K0.3(Zn0.85Mn0.15)2As26.1 Introduction and overview6.2 The question6.3 The result6.4 The experiment6.5 What next? 6.6 Wait, what? How do I do that? 6.7 Problems6.8 Solution6.9 Diffpy-CMI Solution7. Investigating the tetragonal-to-orthorhombic phase transition in SrFe2As27.1 Introduction and overview7.2 The question7.3 The result7.4 The experiment7.5 What next? 7.6 Wait, what? How do I do that? 7.7 Problems7.8 Solution7.9 Diffpy-CMI Solution8. Simple modeling of nanoparticles: Size-dependent structure, defects and morphology of quantum dot nanoparticles8.1 Introduction and overview8.2 The question8.3 The result8.4 The experiment8.5 What next? 8.6 Wait, what? How do I do that? 8.7 Problems8.8 Solutions8.9 Diffpy-CMI Solution9. Local structure in a crystal with short-range ordered lower-symmetry domains: Local iridium dimerization and triclinic distortions in cubic CuIr1.76Cr0.24S49.1 Introduction and overview9.2 The question9.3 The result9.4 The experiment9.5 What next? 9.6 Wait, what? How do I do that? 9.7 Problems9.8 Solution9.9 Diffpy-CMI Solution10. Nano and polycrystalline thin films: Local structure of nanocrystalline TiO2 grown on glass10.1 Introduction and overview10.2 The question10.3 The result10.4 The experiment10.5 What next? 10.6 Wait, what? How do I do that? 10.7 Problems10.8 Solution10.9 Diffpy-CMI Solution11. Structure of discrete tetrahedral quantum dots: Atomically precise CdSe tetrahedral nanoclusters11.1 Introduction and overview11.2 The question11.3 The result11.4 The experiment11.5 What next? 11.6 Wait, what? How do I do that? 11.7 Problems11.8 Solution12. Structure and intercalation environment of disordered layered materials: zirconium phosphonate–phosphate unconventional MOFs12.1 Introduction .12.2 The question12.3 The result12.4 The experiment12.5 What next? 12.6 Wait, what? How do I do that? 12.7 Problems12.8 Solution13. Magnetic PDF13.1 Introduction and overview13.2 The question13.3 The result13.4 The experiment13.5 What next? 13.6 Wait, what? How do I do that? 13.7 Problems13.8 Solution14. Tips and Tricks: PDF measurements14.1 Introduction and overview14.2 Basic overview: what are total scattering data? 14.3 What type of radiation should I use? 14.4 Detectors14.5 Sample geometries14.6 Samples14.7 Sample environments15. More PDF Tips and Tricks15.1 Introduction15.2 PXRD or PDF, Q-space or r-space analysis? 15.3 Model-free analysis of PDF15.4 More options for PDF modelling15.5 Automated PDF modelling15.6 Final words16. Appendix 1: Python16.1 Introduction16.2 Installing Python programs16.3 The terminal and the command prompt16.4 Python IDE’s and Jupyter Notebooks17. Appendix 2: Data processing and integration17.1 IntroductionBibliography