The University of Southampton
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CHEM8041 X-Ray Diffraction as a Characterization Method

Module Overview

Students will become familiar with the types of information that x-ray diffraction can provide on the structure of a wide variety of samples. They will gain an understanding of the underlying principles and learn how to apply these to conduct the most appropriate measurements. They will learn to interpret real data and extract structural information. Through the coursework, they will gain a greater insight into their own characterisation problems. Extensive experience of the software packages Olex2, PDXL, GSAS & Rex.Cell will be available.

Aims and Objectives

Module Aims

This module is aimed at chemists, physicists and engineers who wish to investigate the structural characteristics of materials via X-ray diffraction. It will begin by reviewing the nature of the solid state and the basics of diffraction theory as applied to both single crystal and powder diffraction. It will then cover the fundamentals of applying both techniques to real samples and highlight their synergies and disparities.

Learning Outcomes

Learning Outcomes

Having successfully completed this module you will be able to:

  • Understand solid-state matter in terms of crystallinity and bonding.
  • Understand the basics of X-ray diffraction theory in terms of X-rays, diffraction and Bragg’s Law.
  • Apply the concepts of unit cells and lattices to describe observed diffraction patterns in reciprocal space.
  • Evaluate the differences and synergies of powder and single crystal diffraction.
  • Understand point and translational symmetry elements and derive symmetry from measured data.
  • Perform basic calculations relating to crystal planes, lattice parameters and sample characteristics.
  • Setup data collection strategies and collect data on both a single crystal and powder samples.
  • Process data, solve/refine and interpret a single crystal structure.
  • Be aware of and use various crystallographic databases.
  • Understand and apply the various types of powder diffraction experiment and appreciate the importance of sample preparation.
  • Interpret data using line positions and profiles.
  • Complete a Rietveld refinement and extract crystallographic and sample information.
  • Be aware off advanced techniques such as X-ray reflectivity, texture analyse and high-resolution measurements.
  • Have an understanding of the advantages of synchrotron and neutron diffraction and the additional information they can provide.

Syllabus

PART 1 Basics of Diffraction & Materials Types of bonding and materials, X-rays and Bragg’s Law, unit cells and lattices, reciprocal space, symmetry, space-groups and systematic absences. PART 2 Single crystal diffraction Collecting and processing data, structure solution and refinement, structure validation. PART 3 Powder diffraction Diffraction geometry, indexing, line profile analysis and residual stress, Rietveld, reflectivity and high-resolution diffraction, texture and non-crystalline diffraction. PART 4 Combined Topics Synchrotron diffraction, neutron diffraction, databases.

Learning and Teaching

Teaching and learning methods

Lectures, demonstrations, data analysis workshops, practical sessions, self-study problems

TypeHours
Workshops12
Independent Study90
Teaching22
Assessment tasks20
Follow-up work6
Total study time150

Resources & Reading list

William Clegg. X-Ray Crystallography. 

William Clegg, Alexander J Blake, Jacqueline M Cole, John S O Evans, Peter Main, Simon Parsons, and David J Watkin. Crystal Structure Analysis - Principles and Practice. 

Vitalij Pecharsky, Peter Zavalij. Fundamentals of Powder Diffraction and Structural Characterization of Materials. 

R E Dinnebier (Editor), S J L Billinge (Editor). Powder Diffraction - Theory and Practice. 

Assessment

Summative

MethodPercentage contribution
Coursework 100%
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