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 gained.
Aims and Objectives
Learning Outcomes
Learning Outcomes
Having successfully completed this module you will be able to:
- Perform basic calculations relating to crystal planes, lattice parameters and sample characteristics.
- Be aware off advanced techniques such as X-ray reflectivity, texture analyse and high-resolution measurements.
- 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.
- Understand solid-state matter in terms of crystallinity and bonding.
- Have an understanding of the advantages of synchrotron and neutron diffraction and the additional information they can provide.
- Interpret data using line positions and profiles.
- Setup data collection strategies and collect data on both a single crystal and powder samples.
- Apply the concepts of unit cells and lattices to describe observed diffraction patterns in reciprocal space.
- Understand the basics of X-ray diffraction theory in terms of X-rays, diffraction and Bragg’s Law.
- Understand point and translational symmetry elements and derive symmetry from measured data.
- Complete a Rietveld refinement and extract crystallographic and sample information.
- Process data, solve/refine and interpret a single crystal structure.
- Evaluate the differences and synergies of powder and single crystal diffraction.
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
| Type | Hours |
|---|---|
| Workshops | 12 |
| Teaching | 22 |
| Assessment tasks | 20 |
| Follow-up work | 6 |
| Independent Study | 90 |
| Total study time | 150 |
Resources & Reading list
Textbooks
William Clegg. X-Ray Crystallography. Oxford Chemistry Primers.
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 Practise. OUP/International Union of Crystallography.
R.E.Dinnebier and S.J.L.Billinge. Powder Diffraction - Theory and Practise. Royal Society of Chemistry.
Vitalij Pecharsky and Peter Zavalij. Fundamentals of Powder Diffraction and Structural Characterization of Materials.. Springer.
Assessment
Assessment strategy
Assessment is 100% coursework. Attendance is required at all sessions.
Summative
This is how we’ll formally assess what you have learned in this module.
| Method | Percentage contribution |
|---|---|
| Coursework | 40% |
| Coursework | 60% |
Repeat Information
Repeat type: Internal & External