Atomic Pair Distribution Function Analysis A Primer

1: Introduction and review 1.1 What this book is not 1.2 What this book is 1.3 Why PDF? 1.4 Software 2: PDF Primer 2.1 Introduction 2.2 X-ray scattering from materials 2.3 Obtaining the PDF from x-ray total scattering data 2.4 The pair distribution function 2.5 Extracting structural information from the PDF 2.6 Measurement of total scattering data 2.7 It is time to start modelling! 3: PDF modelling of simple crystal structures: Bulk Ni and Pt nanoparticles 3.1 Introduction and overview 3.2 The question 3.3 The result 3.4 The experiment 3.5 What next? 3.6 Wait, what? How do I do that? 3.7 Problems 3.8 Solution 3.9 Diffpy-CMI solution 4: Getting the PDF 4.1 Introduction and overview 4.2 The question 4.3 The result 4.4 The experiment 4.5 What next? 4.6 Wait, what? How do I do that? 4.7 results 4.8 problems 4.9 solution 5: Quantification of sample phase composition: physical mixtures of Si and Ni 5.1 Introduction and overview 5.2 The question 5.3 The result 5.4 The experiment 5.5 What next? 5.6 Wait, what? How do I do that? 5.7 Problems 5.8 Solution 5.9 Diffpy-CMI Solution 6: More advanced crystal structure modeling: the room-temperature structure of crystalline Ba0.7K0.3(Zn0.85Mn0.15)2As2 6.1 Introduction and overview 6.2 The question 6.3 The result 6.4 The experiment 6.5 What next? 6.6 Wait, what? How do I do that? 6.7 Problems 6.8 Solution 6.9 Diffpy-CMI Solution 7: Investigating the tetragonal-to-orthorhombic phase transition in SrFe2As2 7.1 Introduction and overview 7.2 The question 7.3 The result 7.4 The experiment 7.5 What next? 7.6 Wait, what? How do I do that? 7.7 Problems 7.8 Solution 7.9 Diffpy-CMI Solution 8: Simple modeling of nanoparticles: Size-dependent structure, defects and morphology of quantum dot nanoparticles 8.1 Introduction and overview 8.2 The question 8.3 The result 8.4 The experiment 8.5 What next? 8.6 Wait, what? How do I do that? 8.7 Problems 8.8 Solutions 8.9 Diffpy-CMI Solution 9: Local structure in a crystal with short-range ordered lower-symmetry domains: Local iridium dimerization and triclinic distortions in cubic CuIr1.76Cr0.24S4 9.1 Introduction and overview 9.2 The question 9.3 The result 9.4 The experiment 9.5 What next? 9.6 Wait, what? How do I do that? 9.7 Problems 9.8 Solution 9.9 Diffpy-CMI Solution 10: Nano and polycrystalline thin films: Local structure of nanocrystalline TiO2 grown on glass 10.1 Introduction and overview 10.2 The question 10.3 The result 10.4 The experiment 10.5 What next? 10.6 Wait, what? How do I do that? 10.7 Problems 10.8 Solution 10.9 Diffpy-CMI Solution 11: Structure of discrete tetrahedral quantum dots: Atomically precise CdSe tetrahedral nanoclusters 11.1 Introduction and overview 11.2 The question 11.3 The result 11.4 The experiment 11.5 What next? 11.6 Wait, what? How do I do that? 11.7 Problems 11.8 Solution 12: Structure and intercalation environment of disordered layered materials: zirconium phosphonateDSphosphate unconventional MOFs 12.1 Introduction . 12.2 The question 12.3 The result 12.4 The experiment 12.5 What next? 12.6 Wait, what? How do I do that? 12.7 Problems 12.8 Solution 13: Magnetic PDF 13.1 Introduction and overview 13.2 The question 13.3 The result 13.4 The experiment 13.5 What next? 13.6 Wait, what? How do I do that? 13.7 Problems 13.8 Solution 14: Tips and Tricks: PDF measurements 14.1 Introduction and overview 14.2 Basic overview: what are total scattering data? 14.3 What type of radiation should I use? 14.4 Detectors 14.5 Sample geometries 14.6 Samples 14.7 Sample environments 15: More PDF Tips and Tricks 15.1 Introduction 15.2 PXRD or PDF, Q-space or r-space analysis? 15.3 Model-free analysis of PDF 15.4 More options for PDF modelling 15.5 Automated PDF modelling 15.6 Final words 16: Appendix 1: Python 16.1 Introduction 16.2 Installing Python programs 16.3 The terminal and the command prompt 16.4 Python IDE>'s and Jupyter Notebooks 17: Appendix 2: Data processing and integration 17.1 Introduction Bibliography