First Principles Modelling of Dynamical Processes in Complex Borohydrides

Complex Borohydrides are of technological interest for both potential applications in the storage of hydrogen and for use as solid state electrolytes in new Li ion batteries. Their performance in both of these applications is determined by diffusion mechanisms of either hydrogen or lithium through the crystalline structure. This project is concerned with the application of state of the art first principles modelling of diffusion processes in these materials. A proper understanding of the underlying microscopic processes will be used to explore how material design may be used to enhance material properties for both storage and electrolyte applications. The modelling will use the Density Functional Theory to describe the quantum mechanical properties of electrons which allows a first principles description of the underlying atomic forces that drive changes in atomistic systems. The project will utilise high performance computer facilities in order to undertake the studies and is linked to experimental studies being undertaken to synthesise and characterise the materials.
EligibilityCandidates should have a first or upper second class honours degree in an area relevant to the subject. In all cases a Master’s degree or equivalent qualification or other evidence of research skills and experience is preferred but not essential.
FundingApplication where funding can be secured from other sources will be accepted at any time. For further information visit: www.salford.ac.uk/study/postgraduate/fees-and-funding/research-degree-fees-and-funding
Further information and applyingFor further information, please contact Professor Ian Morrison at [Email Address Removed]

For more information on research within the School of Computing Science & Engineering and to make an application please visit: www.salford.ac.uk/research/sirc/postgraduate-research