Underneath the Bragg Peaks

Underneath the Bragg Peaks

Structural Analysis of Complex Materials

2nd Edition - November 22, 2012

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  • Authors: Takeshi Egami, Simon Billinge
  • Hardcover ISBN: 9780080971339
  • eBook ISBN: 9780080971414

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Underneath the Bragg Peaks: Structural Analysis of Complex Materials focuses on the structural determination of crystalline solids with extensive disorder. Well-established methods exist for characterizing the structure of fully crystalline solids or fully disordered materials such as liquids and glasses, but there is a dearth of techniques for the cases in-between, crystalline solids with internal atomic and nanometer scale disorder. Egami and Billinge discuss how to fill the gap using modern tools of structural characterization. This problem is encountered in the structural characterization of a surprisingly wide range of complex materials of interest to modern technology and is becoming increasingly important. Takeshi Egami received the 2003 Eugene Bertram Warren Diffraction Physics Award for the work described in the book. The authors received 2010 J. D. Hanawalt Award from the International Union of Crystallography largely based on the success of this book.

Key Features

  • Introduces a unique method to study the atomic structure of nanomaterials
  • Lays out the basic theory and methods of this important emerging technique
  • The first edition is considered the seminal text on the subject


Academics and Professionals working in materials science

Table of Contents

  • Pergamon Materials Series


    Preface to the first edition

    Chapter 1. Structure of Complex Materials

    1.1 Crystallography and Beyond

    1.2 The Power of Total Scattering and PDF Methods

    1.3 Resources for Learning Total Scattering and PDF Methods


    Further reading

    Chapter 2. Crystallographic Analysis of Complex Materials

    2.1 Theoretical Background

    2.2 Crystallographic Analysis

    2.3 Crystallographic Methods and Disorder: Limitations of Crystallographic Methods


    General Texts on Electron Diffraction

    Chapter 3. The Method of Total Scattering and Atomic Pair Distribution Function Analysis

    3.1 Total Scattering and the PDF

    3.2 Compositionally Resolved Partial PDF

    3.3 Magnetic Correlation Functions

    3.4 The PDF in Higher Dimensions

    3.5 Error Analysis for the PDF

    3.6 Information Content in the PDF and the Nyquist–Shannon Sampling Theorem


    Chapter 4. Total Scattering Experiments

    4.1 General Considerations

    4.2 The Neutron Scattering Experiment

    4.3 The X-ray Scattering Experiment

    4.4 The Electron PDF Experiment


    4.5 Selected Bibliography

    Chapter 5. Data Collection Analysis

    5.1 Introduction

    5.2 Data Analysis Overview

    5.3 Obtaining S(Q) in Practice

    5.4 Real-World Data Analysis


    Selected Bibliography

    Chapter 6. Extracting Structural Information from the PDF

    6.1 Introduction

    6.2 Direct Information

    6.3 Modeling the PDF

    6.4 Ab Initio Nanostructure Solution from PDF Data


    Chapter 7. Dynamics of the Local Structure

    7.1 Measurement of Inelastic Scattering

    7.2 Dynamic Structure Factor

    7.3 Correlated Dynamics and the PDF

    7.4 Dynamic Pair-Density Function

    7.5 Effect of Inelastic Scattering on the PDF


    Chapter 8. Local Structure of Well-Ordered Crystals and Systems with Competing Interactions

    8.1 Structure of Well-Ordered Crystals

    8.2 Quasicrystals

    8.3 Competing Interactions in Complex Oxides

    8.4 Local Correlations and Phase Transitions

    8.5 Phase Transition in Systems with Competing Interaction: Lithium-Nickelate


    Chapter 9. Defects in Crystals and Crystallographically Challenged Materials

    9.1 Introduction

    9.2 Defective Crystals

    9.3 Chemical Short-Range Order

    9.4 In Situ and In Operando Studies


    Chapter 10. Nanoparticles and Clusters

    10.1 Introduction

    10.2 Information in the PDFs of Nanoparticles

    10.3 Clusters Suspended in a Solvent

    10.4 Clusters and Molecules Intercalated in Nanoporous Solids


    Chapter 11. Local Packing in Molecular Materials

    11.1 Introduction

    11.2 Fingerprinting

    11.3 Sensitivity Dependence on Qmax

    11.4 Modeling Molecular Systems


    Chapter 12. Structure of Amorphous Materials

    12.1 PDF Analysis of Amorphous Materials

    12.2 Structure of Multicomponent Glasses

    12.3 Structural Changes due to Structural Relaxation

    12.4 Structural Changes due to Mechanical Deformation


    Chapter 13. Concluding Remarks


Product details

  • No. of pages: 422
  • Language: English
  • Copyright: © Pergamon 2012
  • Published: November 22, 2012
  • Imprint: Pergamon
  • Hardcover ISBN: 9780080971339
  • eBook ISBN: 9780080971414

About the Authors

Takeshi Egami

Affiliations and Expertise

University ofTennessee, Knoxville, USA

Simon Billinge

Affiliations and Expertise

Columbia University, New York, NY, USA

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  • PhilOpitz Tue Jul 30 2019

    Underneath Bragg Peaks

    Very solid basics book for PDF analysis.