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CDT-NGCM-419: Developing Materials Interfaces for Batteries using Large-scale Quantum Chemistry Simulations

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  • Full or part time
    Dr G Richardson
    Dr D. Kramer
  • Application Deadline
    No more applications being accepted
  • Competition Funded PhD Project (European/UK Students Only)
    Competition Funded PhD Project (European/UK Students Only)

Project Description

The Richardson research group is inviting applications for PhD students to work on continuum modelling of lithium ion transport in electrode materials, with application to Lithium Ion battery technology.

This project will provide opportunity to closely interact with the Faraday Institution, the £78m UK Government’s Flagship Initiative for the development of next-generation battery-powered electric cars. It will involve interactions with other projects in Battery Science at the University of Southampton, a founding member of the Faraday Institution.

The design of modern durable high-performance lithium ion batteries requires a full understanding of the complex physics and chemistry that underlies this technology. A key challenge in modelling these devices is accurately accounting for solid-state lithium transport within the electrodes. Electrodes are fabricated from a variety of materials which show markedly different behaviours as lithium ions are incorporated (intercalated) into their structure. In some materials lithium ion transport occurs via (nonlinear) diffusion while in others it is associated with multiple phase transitions. The picture is further complicated by the presence of grain boundaries, and other defects, which can act as barriers to lithium ion transport. Nevertheless the accurate description of these transport processes within electrode materials is absolutely key to understanding the (dis)charge behaviours of batteries as they are frequently the rate limiting process within the device.

You will work closely with researchers in Chemistry and Engineering who are undertaking fundamental atomistic calculations of lithium intercalation within a variety of electrode materials. You will develop macroscopic continuum models of lithium ion transport, which incorporate data from the atomistic calculations, and solve these models using modern numerical methods. You will apply these models to realistic polycrystalline electrode particle structures in order to assess the likely course of lithium intercalation in real electrode particles.

If you wish to discuss any details of the project informally, please contact Dr. Giles Richardson, Email: [Email Address Removed], Tel: +44 (0) 2380 59 3659.

This project is run through participation in the EPSRC Centre for Doctoral Training in Next Generation Computational Modelling ( For details of our 4 Year PhD programme, please see

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