图书简介

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 phosphonate-phosphate 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

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