Postdoctoral Researcher in Computing Modelling of Battery Cathode Materials

University of Oxford; Oxford; On-site; GBP 39,000 - 48,000; Full time

Job summary

University of Oxford invites applications for a Postdoctoral Researcher in Computing Modelling of Battery Cathode Materials in the Department of Materials. The project focuses on Li-rich 3D cathodes with no Co/Ni, exploring structure, transport and redox properties using advanced computational methods.

The role will involve modelling of Li-rich cathodes, connecting with synthesis and electrochemistry work, and contributing to high-quality peer-reviewed publications.

Qualifications

• PhD in a relevant field and strong publication record.
• Experience in atomistic modelling of lithium battery materials.
• Experience with density functional theory, MD, or related methods.

Responsibilities

• Perform computational modelling and materials design of Li-rich cathodes.
• Investigate structures, redox, transport and interfaces using DFT/MD.
• Collaborate with experimental synthesis and electrochemistry groups.

Skills

Atomistic modelling

Battery materials

Computational design

Machine learning

Education

PhD in a relevant field

Tools

Density Functional Theory (DFT)

Molecular Dynamics

Cluster expansion

Machine learning

Job description

Postdoctoral Researcher in Computing Modelling of Battery Cathode Materials

Rex Richards Building, Department of Materials

The Faraday Institution has funded a research consortium project entitled "Accelerated Development of Next Generation Li-Rich 3D Cathode Materials (3D-CAT)".

This collaborative project between Oxford Materials (Prof Robert House (PI), Prof Saiful Islam, Prof Sir Peter Bruce), and UCL Chemical Engineering (Dr Rhod Jervis) brings together expertise in battery materials synthesis and device fabrication, advanced characterisation and materials modelling.

The overall ambition for this project is to carry out multidisciplinary research that will explore Li-rich three-dimensional cathodes free from Co and Ni and with energy densities exceeding LMFP and competitive with NMC.

A postdoctoral research position is now available on this 3D-CAT project in the area of computer modelling and materials design of lithium battery cathodes within the group of Professor Saiful Islam in the Department of Materials at the University of Oxford. The research programme at Oxford will investigate structural, redox, transport, and interface properties of Li-rich three-dimensional materials (including disordered rock salts) for lithium battery cathodes using advanced computational techniques based on density functional theory, molecular dynamics, cluster expansion, and machine learning.

This work will have strong links to the experimental synthesis, diffraction and electrochemical work performed in the overall project.

Previous experience in atomistic computer modelling of lithium battery materials or related energy materials and a recent track record of peer-reviewed publications are essential.

The position is available from 1st December 2026 or shortly thereafter and ends on 30th September 2028.

Group website with research details:

• Prof Saiful Islam: https://www.materials.ox.ac.uk/peoplepages/islam.html

Pay Scale: RESEARCH GRADE 7

Salary (£): £39,424 - £47,779