XAFS for Everyone: 1st Edition (Hardback) book cover

XAFS for Everyone

1st Edition

By Scott Calvin

CRC Press

457 pages | 9 Color Illus. | 325 B/W Illus.

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pub: 2013-05-20
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Description

XAFS for Everyone provides a practical, thorough guide to x-ray absorption fine-structure (XAFS) spectroscopy for both novices and seasoned practitioners from a range of disciplines. The text is enhanced with more than 200 figures as well as cartoon characters who offer informative commentary on the different approaches used in XAFS spectroscopy.

The book covers sample preparation, data reduction, tips and tricks for data collection, fingerprinting, linear combination analysis, principal component analysis, and modeling using theoretical standards. It describes both near-edge (XANES) and extended (EXAFS) applications in detail. Examples throughout the text are drawn from diverse areas, including materials science, environmental science, structural biology, catalysis, nanoscience, chemistry, art, and archaeology. In addition, five case studies from the literature demonstrate the use of XAFS principles and analysis in practice. The text includes derivations and sample calculations to foster a deeper comprehension of the results.

Whether you are encountering this technique for the first time or looking to hone your craft, this innovative and engaging book gives you insight on implementing XAFS spectroscopy and interpreting XAFS experiments and results. It helps you understand real-world trade-offs and the reasons behind common rules of thumb.

Reviews

"The book is very timely … It is unique in covering theoretical background and experimental details to data analysis in a way that is easy to understand. It will be very valuable to anyone who is interested in using x-ray spectroscopy by helping them to better design and get more out of their experiments."

—Dr. Chi-Chang Kao, Director, SLAC National Accelerator Laboratory

"The author has found fun and engaging ways to explain details of XAFS that otherwise can seem so dry. I am sure that folks who use my beamline and software will love XAFS for Everyone."

—Dr. Bruce Ravel, National Institute of Standards and Technology

"A unique presentation with great value for readers and special emphasis on practical aspects … a ‘must have’ for XAFS scientists and beamlines."

—Prof. Mark C. Ridgway, Department of Electronic Materials Engineering, Australian National University

"This book will be useful to graduate students, post docs, and researchers. I highly recommend it."

—Dr. Richard W. Strange, Molecular Biophysics, The University of Liverpool

Table of Contents

The XAFS Experiment

XAFS in a Nutshell

X-Ray Absorption Spectra

Basics of EXAFS Theory

Some Terminology

Data Reduction

XAFS Is Not a Black Box

Overview of Approaches to XAFS

Analysis

Planning the Experiment

Identifying Your Questions

Synchrotron Light Sources

Bending Magnets and Insertion Devices

Monochromators (and Polychromators)

Measurement Modes and Detectors

Experimental Design

Getting Beamtime

Sample Preparation

XAFS Samples

Absorption

Sample Characteristics for Transmission

Sample Characteristics for Fluorescence

Sample Considerations for Electron Yield Experiments

Which Technique Should You Choose?

Preparing Samples

Data Reduction

Preprocessing

Calibration and Alignment

Finding Normalized Absorption

Finding χ(k)

Finding the Fourier Transform

Data Collection

Noise, Distortion, and Time

Detector Choice

Before You Begin

Optimizing the Beam

Ion Chambers

Suppressing Fluorescent Background

Aligning the Sample

Scan Parameters

"What’s That?"

XAFS Analysis

Fingerprinting

Matching Empirical Standards

Fingerprinting Spectral Features

Semiquantitative Fingerprinting

Theoretical XANES Standards

Linear Combination Analysis

When LCA Works

When LCA Doesn’t Work

An Example of LCA

Statistics of Linear Combination Fitting

Combinatoric Fitting

Sources of Systematic Error

Choosing Data Range and Space for LCA

Principal Component Analysis

Introduction

The Idea of PCA

How Many Components?

How Many Constituents?

PCA Formalism

Cluster Analysis

Target Transforms

PCA of EXAFS

How PCA Is Used

Future Developments

Curve Fitting to Theoretical Standards

Fitting

Theoretical Standards

The Path Expansion

Fitting Strategies

Modeling

A Dictionary of Parameters

Common Fitting Parameters

Less Common Fitting Parameters

Scattering Parameters

Identifying a Good Fit

Criterion 1: Statistical Quality

Criterion 2: Closeness of Fit

Criterion 3: Precision

Criterion 4: Size of Data Ranges

Criterion 5: Agreement outside the Fitted Range

Criterion 6: Stability

Criterion 7: Are the Results Physically Possible?

Criterion 8: How Defensible Is the Model?

Evaluating a Fit

The Process of Fitting

Identify Your Questions

Prepare Your Data

Plan Your Strategy

Fit!

Starting Structures

Crystal Structures

Calculated Structures

Mixtures

Inequivalent Absorbing Sites

Histogram Methods

Multiple-Edge Fits

Site Occupancy

Constraints

Rigorous Constraints

Constraints Based on a Priori Knowledge

Constraints for Simplification

Some Special Cases

Multiple-Scattering Paths

Alternatives for Incorporating a Priori Knowledge

XAFS in the Literature

Communicating XAFS

Know Your Audience

Experimental Details

Data

Data Reduction

Models and Standards

Results

Conclusions

Case Studies

Introduction to the Case Studies

Lead Titanate, a Ferroelectric

An Iron–Molybdenum Cofactor Precursor

Manganese Zinc Ferrite, an Example of Fitting Site Occupancy

Sulfur XANES from the Wreck of the Mary Rose

Identification of Manganese-Based Particulates in Automobile Exhaust

The Next Case Study: Yours

Appendix

Index

References appear at the end of each chapter.

About the Author

Scott Calvin is the chair of the Division of Natural Science and Mathematics at Sarah Lawrence College, where he teaches innovative courses, including crazy ideas in physics, rocket science, and steampunk physics. He is also a member of the principal research team for beamline X-11B at the National Synchrotron Light Source. Since 1998, he has been using XAFS to study systems as diverse as solar cells, magnetic nanoparticles, soil samples, battery cathodes, analogues to atmospheric dust particles, and pigments used in 18th century painting. He received a PhD in physics from Hunter College of the City University of New York.

Subject Categories

BISAC Subject Codes/Headings:
SCI051000
SCIENCE / Nuclear Physics
SCI055000
SCIENCE / Physics
SCI078000
SCIENCE / Spectroscopy & Spectrum Analysis
TEC021000
TECHNOLOGY & ENGINEERING / Material Science