Developing Novel Tools for the Analysis of Local Order using Total Scattering Data (TScat)

About the Project

This project is part of cohort 3 of the EPSRC CDT in Developing National Capability for Materials 4.0, with the Henry Royce Institute.

Total scattering is an advanced X-ray and Neutron scattering technique that provides atomic scale information about the structure of a material. Many important materials systems are known to have properties that are strongly affected by this local structure (effects on the atomic scale) including materials for atomic energy, battery components and structural applications. For example, short-range order (the preference of atoms to sit next to or avoid each other) can affect the radiation damage tolerance, electrical resistivity or strengthening properties of a material.

However, despite the importance of local structure and short-range order, studies using total scattering remain limited - particularly in metallurgical systems. One significant reason for this is the complexity involved in the data processing methods employed, and the subsequent analysis and fitting of the data. These steps involve expertise in multiple software suites and an understanding of the interdependence between them. This creates a barrier for novel users of the technique, preventing wide adoption of the method.

This project aims to lower the barrier by creating tools to aid in the analytical workflow. We will look to create novel tools and a coherent workflow that combine the diverse pieces of software used. This will provide a tool to guide the user through the steps of the process, allowing for information transfer between the software, and improving the quality of the resultant analysis. This will also involve the collection of a curated data set, and the use of Machine learning tools to further enhance the analytical process. Together, this will help expand the use of the technique and unlock new areas of materials exploration.

The project will involve a mixture of coding, data curation, practical experiments at UK national X-ray and Neutron facilities, and method development. This project would suit someone with a background in Material Science, Chemistry, Physics or Computer Science. The student will be part of the MOSAIC group at the University of Sheffield. The project will involve close work with colleagues at the ISIS Neutron and Muon Source and Diamond Light Source (the UK national research facilities), and the STFC Scientific Computing team. The student will also be part of the Royce Institute Materials 4.0 CDT and be part of a national cohort working to realise the potential of the digital and data revolutions in materials science. CDT students undertake a doctorate with an in-depth technical and professional skills training across a structured 4-year programme.

Enquiries

For general enquiries, please contact (doctoral-training@royce.ac.uk)

For application-related queries, please contact Rebecca Milner (rebecca.milner@sheffield.ac.uk)

If you have specific technical or scientific queries about this PhD, we encourage you to contact the lead supervisor, Dr Lewis Owen (lewis.owen@sheffield.ac.uk)

Application Process

Please note that each partner of the CDT in Materials 4.0 will have its own application process. Applications to CDT projects will have two stages: the local application form (link below) and the standard questionnaire which applicants will need to complete by the application deadline and send to the email address for application-related queries, above.

The Materials 4.0 CDT is committed to Equality, Diversity and Inclusion. We strongly encourage applications from underrepresented groups.

Application Web Page

https://www.sheffield.ac.uk/postgradapplication/login.do

After the personal details, you need to 'add research course', and select 'Doctoral Training Course', and then 'Developing National Capability for Materials 4.0'.