Powder Diffraction and Rietveld Refinement School 2010

Many of the technological advances that we take for granted in modern life have relied on scientists producing new functional materials with exploitable properties. Examples include the optical materials used in modern displays, the magnetic materials that lie at the heart of data storage in our computers, the catalysts that are used to produce the fuels that society depends on today and the materials that will underpin developments in alternative fuels for the future. The key to understanding all functional materials is to understand their structure at the atomic level - it is the specific arrangement of atoms that gives rise to specific properties. One of the major techniques used to determine the structures of functional materials is powder diffraction. In this technique the directions in which beams of X-rays or neutrons are scattered from a polycrystalline sample and the intensities of these diffracted beams gives the structural information. One of the main techniques required to analyse powder diffraction data is Rietveld refinement. Here one compares the powder diffraction pattern calculated from a structural model with experimental data, and uses a minimisation technique to adjust various parameters of the model (including the atomic arrangement) to get the best possible agreement. This proposal aims to secure funding to train 40 PhD students in this important technique. The training they receive will help them in their research endeavours.

This proposal requests funds for a training school and as such the immediate impact will be on the students themselves. This impact (from relatively modest funding) is then greatly multiplied by the enhanced outputs of students in their subsequent work. There will be direct beneficiaries in the private sector in the form of industrial attendees (3-4 expected). Many students will be industrially sponsored and will pass expertise back to companies over a 0-3 year timescale. Many students will also end up working in industries exploiting powder diffraction giving impact on a 3-30 year timescale. Institutes in the third sector such as museums and galleries benefit directly via numerous cultural heritage projects involving powder diffraction. We note that the proposers have personal experience in these areas. The wider public benefit from powder diffraction expertise in numerous ways. These range from the short term and relatively low-tech (e.g. why has my new boiler suddenly clogged up) to longer-term such as new medications and enhanced energy-efficient materials. Improved drugs via, for example, understanding of polymorph formation and control will clearly impact future healthcare. Powder methods are also core to the development of materials for use in rechargable batteries, hydrogen storage and the nuclear industry - areas crucial to addressing environmental and energy-related concerns. In addition to providing subject-specific research-related training, the main goal of the school is to develop rigorous problem solving skills and to instill in students (largely via experiential learning) the importance of fundamental and rigorous understanding. These skills are crucial in transformative research and also relevant across the many environments in which our students work both currently and in the future. In many ways this school is all about knowledge dissemination, engagement and increasing impact. Our aim is to maximise the abilities of very talented but perhaps under-trained individuals - our impact comes from enhancing their scientific, economic and creative impact.