| Description |
1 online resource (556 pages) |
| Contents |
Modern Diffraction Methods; Contents; Preface; About the Editors; List of Contributors; Part I Structure Determination; 1 Structure Determination of Single Crystals; 1.1 Introduction; 1.2 The Electron Density; 1.3 Diffraction and the Phase Problem; 1.4 Fourier Cycling and Difference Fourier Maps; 1.5 Statistical Properties of Diffracted Intensities; 1.6 The Patterson Function; 1.7 Patterson Search Methods; 1.8 Direct Methods; 1.9 Charge Flipping and Low-Density Elimination; 1.10 Outlook and Summary; References; 2 Modern Rietveld Refinement, a Practical Guide; 2.1 The Peak Intensity |
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2.2 The Peak Position2.3 The Peak Profile; 2.4 The Background; 2.5 The Mathematical Procedure; 2.6 Agreement Factors; 2.7 Global Optimization Method of Simulated Annealing; 2.8 Rigid Bodies; 2.9 Introduction of Penalty Functions; 2.10 Parametric Rietveld Refinement; 2.10.1 Parameterization of the Scale Factor Depending on Time for Kinetic Analysis; 2.10.2 Parameterization of the Lattice Parameters Depending on Pressure for Determination of the Equations of State; 2.10.3 Parameterization of Symmetry Modes Depending on Temperature for Determination of Order Parameters; References |
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3 Structure of Nanoparticles from Total Scattering3.1 Introduction; 3.2 Total Scattering Experiments; 3.2.1 Using X-Rays; 3.2.2 Using Neutrons; 3.3 Structure Modeling and Refinement; 3.3.1 Using a Particle Form Factor; 3.3.2 Modeling Finite Nanoparticles; 3.4 Examples; 3.4.1 BaTiO3; 3.4.2 CdSe/ZnS Core-Shell Particles; 3.5 Outlook; References; Part II Analysis of the Microstructure; 4 Diffraction Line-Profile Analysis; 4.1 Introduction; 4.2 Instrumental Broadening; 4.2.1 Determination of the Instrumental Profile Using a Reference (Standard) Specimen |
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4.2.2 Determination of the Instrumental Profile by Calculus4.2.3 Subtraction/Incorporation of the Instrumental Broadening; 4.3 Structural, Specimen Broadening; 4.3.1 Measures of Line Broadening; Fourier Series Representation of Diffraction Lines; 4.3.2 Column Length/Crystallite Size and Column-Length/Crystallite-Size Distribution; 4.3.3 Microstrain Broadening; 4.3.3.1 Assumptions in Integral-Breadth Methods; 4.3.3.2 Assumptions in Fourier Methods; 4.3.3.3 Microstrain-Broadening Descriptions Derived from a Microstructural Model |
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4.3.4 Anisotropic Size and Microstrain( -Like) Diffraction-Line Broadening4.3.5 Macroscopic Anisotropy; 4.3.6 Crystallite Size and Coherency of Diffraction; 4.4 Practical Application of Line-Profile Analysis; 4.4.1 Line-Profile Decomposition; 4.4.1.1 Breadth Methods; 4.4.1.2 Fourier Methods; 4.4.1.3 Whole Powder-Pattern Fitting; 4.4.2 Line-Profile Synthesis; 4.4.2.1 General Strain-Field Method; 4.4.2.2 Specific Microstructural Models: Whole Powder-Pattern Modeling (WPPM) and Multiple Whole-Profile Modeling/Fitting (MWP); 4.4.2.3 General Atomistic Structure: the Debye Scattering Function |
| Summary |
The first comprehensive overview of the potential and virtues of modern diffraction methods, this book covers various applications in which these versatile and very important techniques play a major role. These range from nanoscience to materials science, surface technologies to single crystal structure determination, and the analysis of phases and phase transformations to the microstructure of materials. Of major interest to biochemists, material scientists, material engineers and also those working in industry |
| Notes |
4.5 Conclusions |
| Bibliography |
Includes bibliographical references and index |
| Notes |
Print version record |
| Subject |
Diffraction.
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Waves -- Diffraction -- Mathematics
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Engineering mathematics.
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diffraction.
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Diffraction
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Engineering mathematics
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Waves -- Diffraction -- Mathematics
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| Form |
Electronic book
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| Author |
Welzel, U
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| ISBN |
9783527649907 |
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3527649905 |
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9783527649914 |
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3527649913 |
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