PhD Studentship - Application of Linear-Scaling Quantum Mechanics Methods to Hydrogen Transport Through Complex Materials

Supervisory Team: Chris-Kriton Skylaris (80%) Jeremy Frey (20%)

Project description:

Density Functional Theory (DFT) calculations are typically limited to tens of atoms due to the steep increase of the computational effort with the number of atoms. Recent developments have led to “linear-scaling” reformulations of DFT which allow calculations with thousands of atoms which are ideal for complex systems. The ONETEP program (onetep.org) is a leading linear-scaling DFT approach because it retains the full accuracy of conventional cubic-scaling DFT calculations.  The aim of this PhD is to use linear-scaling DFT to explore hydrogen diffusion mechanisms and paths in actinide materials. The computation of diffusion at the DFT level will provide major new insights into the processes that happen during operation and storage. As a further target, investigation of surface adsorption of hydrogen will be carried out to understand how hydrogen enters the bulk to diffuse and how this process is affected by surface termination and conditions such as pressure and temperature, or solvents. An important technical advantage that ONETEP will provide here is that we will be able to simulate models with several thousand atoms achieving structures and concentrations of defects that are closer to reality than with smaller models. The project will involve collaboration with an industrial partner (AWE), subject to contract agreement, who will provide guidance on the most relevant materials. Extensive access to supercomputing resources will be provided for these simulations via local and national facilities.

Funding for this project is offered by the Centre for Doctoral Training in Complex Integrated Systems for Defence & Security (CISDnS), which will recruit motivated and inquisitive candidates across the themes of Digital, Physical and Biological systems to provide a diverse and interconnected cohort training environment. As well as carrying out research training in a world-leading research group, membership of CISDnS will provide the opportunity for you to be exposed and trained to handle the interdisciplinary challenges faced in the real-world via a Systems Thinking approach. You will learn about the wider challenges of research and innovation within the Defence & Security sector from both your peers and the numerous industry partners supporting the Centre.

Entry Requirements

This PhD studentship is open only to UK applicants. This project is suitable for applicants with a high level degree in Physics, Chemistry or Materials Science, ideally with some prior experience in quantum chemistry or solid state electronic structure calculations.

Closing date: 30^th June 2024. Applications will be considered in the order that they are received, the position will be considered filled when a suitable candidate has been identified.

Funding: Full-time studentships will cover UK course fees and an enhanced tax-free stipend of approx. £23,500 per year for 4 years along with a substantial budget for research, travel, and centre activities.

How to apply

Apply online: Search for a Postgraduate Programme of Study (soton.ac.uk). Select programme type (Research), 2024/25, Faculty of Physical Sciences and Engineering, next page select “PhD Chemistry (Full time)”. In Section 2 of the application form you should insert the name of the supervisorChris Skylaris.

Applications should include:

• Curriculum Vitae
• Two reference letters
• Degree Transcripts/Certificates to date

For further information please contact: feps-pgr-apply@soton.ac.uk

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