Pushing the scale boundaries for degradation simulations of industrially relevant materials

Supervisory Team:  Chris-Kriton Skylaris

Project description

The computational simulation of chemical reactions in materials requires an accurate, explicit description of their electrons. This can be achieved by quantum mechanical calculations from first principles, in particular with Density Functional Theory (DFT) which achieves a good balance between accuracy and computational efficiency. DFT calculations are typically limited to tens of atoms due to the steep increase of the computational effort which scales with the third power in the number of atoms. Recent developments in the theory and methods have led to “linear-scaling” reformulations of DFT which allow calculations with thousands of atoms which can be ideal in cases of complex systems requiring more realistic models. Amongst these, the ONETEP program is a unique linear-scaling DFT approach because it retains the full accuracy of conventional cubic-scaling DFT calculations.

The aim of this PhD is to develop and demonstrate capabilities to explore hydrogen diffusion mechanisms and paths in industrially relevant materials. The accurate computation of diffusion at the DFT level will provide major new insights into the processes that happen during degradation. This will involve also collaboration with an industrial partner who will provide guidance on the most relevant materials. As a secondary 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 even presence of 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 with conventional DFT. As ONETEP is a highly parallel code continuous access to supercomputing resources will be provided for these simulations via local and national supercomputing facilities.

If you wish to discuss any details of the project informally, please contact Chris-Kriton Skylaris, Email: [Email Address Removed]

Entry Requirements

A very good undergraduate degree (at least a UK 2:1 honours degree, or its international equivalent).

Closing date: 1 August 2024 for standard admissions, but later applications may be considered depending on the funds remaining in place.

Funding: For UK students, Tuition Fees and a stipend of £18,622 tax-free per annum for up to 4 years.

How To Apply

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

Applications should include:

Curriculum Vitae

Two reference letters

Degree Transcripts/Certificates to date

For further information please contact: [Email Address Removed]

The School of Chemistry is committed to promoting equality, diversity inclusivity as demonstrated by our Athena SWAN award. We welcome all applicants regardless of their gender, ethnicity, disability, sexual orientation or age, and will give full consideration to applicants seeking flexible working patterns and those who have taken a career break. The University has a generous maternity policy, onsite childcare facilities, and offers a range of benefits to help ensure employees’ well-being and work-life balance. The University of Southampton is committed to sustainability and has been awarded the Platinum EcoAward.