Li-ion batteries have a vast range of applications from mobile phones and laptops to electric vehicles. However our increasing demand for batteries with better performance means that we need to develop the next generation of energy storage systems such as Li-metal, Li-S and Li-O2 batteries. These require stable Li metal anodes which can be realised by detailed fundamental understanding of the interactions of Li metal with (solid or liquid) electrolytes.

Using recent advances in linear-scaling Density Functional Theory (DFT) in the ONETEP program, for multiscale simulation of metallic systems in the presence of electrolyte environment, this studentship aims to advance the current fundamental understanding of metal Li anodes and computationally develop suitable solutions. Special focus will be on the role of externally applied voltages in altering the physicochemical properties of the electrodes and their passivation layers. While preliminary work on these subjects has started to appear in the scientific literature, the role of voltage is essential for realistic simulations but is yet to be tackled in detail by the computational Chemistry and Physics communities, so this is the identified research opportunity for the present studentship. The project will use large-scale DFT simulations to explore the role of an externally applied voltage for the structure, relative stability and electronic properties of metal Li-surfaces, vibrational stability and elastic properties of metal Li-surfaces. It will also investigate possible degradation mechanisms and voltage-dependent Li-diffusion mechanisms at the passivated metal-Li surfaces. The overarching goal of the studentship is to use simulation to explore optimum solutions for the difficult combination of requirements of suppressed electron conductivity and resilience to mechanical distortions induced by fast Li-ion diffusion, for the passivation layers of metal Li-anodes. Depending on progress with the Li simulations, other chemistries could also be explored such as Na-based electrodes.

This 4-year fully funded PhD project will be based at the Skylaris research group at the University of Southampton, in collaboration with the Scientific Computing Department, STFC Rutherford Appleton Laboratory (RAL). It will be supervised by Professors Chris-Kriton Skylaris and Denis Kramer (Southampton) and Dr Gilberto Teobaldi (RAL). The PhD will link up with the STFC-SCD programme in development and application of multi-scale modelling software for electrified interfaces in batteries, and the Multiscale Modelling (MSM) project for batteries of the Faraday Institution. The studentship will benefit from access to the University of Southampton’s IRIDIS, STFC’s SCARF, MSMs’ Michael, and ARCHER2 High Performance Computing facilities. Applicants should have a top-level degree in Chemistry, Physics, Materials or related subjects. Experience with first principles quantum mechanical calculations, molecular dynamics simulations and programming is desirable but not essential. To discuss the project informally, please contact Professor Skylaris, email: [email protected]. 

Funding: Tuition Fees and a stipend of £15,609 tax-free per annum for up to 4 years. Funding is available for both UK and EU students.

How To Apply: Applications should be made online at:

https://www.southampton.ac.uk/courses/how-to-apply/postgraduate-applications.page#applying_for_a_postgraduate_research_degree

Select programme type (Research), 2021/22, 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 supervisor: Chris-Kriton Skylaris.

Applications should include: a) Curriculum Vitae, b) Two reference letters, c) Degree Transcripts to date.

Application deadline: 25 May 2021