The A. J. Morris Group

Computational Modelling for Energy Materials



About

We are a computational materials modelling group in the Materials and Metallurgy Department of the University of Birmingham. We use density-functional theory and other atomistic level modelling techniques to discover new materials for energy applications.
The creation of new materials is both difficult and expensive. It is very difficult to “see” the structure of these materials over the length scales that they work and very expensive to create prototype materials to test. Whilst experimental physics can use x-rays, high energy electrons or neutrons to infer the structure of these materials, this inference is made much more robust when combined with theoretical predictions of the kinds of structures that can be formed. In a computer we use quantum mechanical calculations to simulate the results of these kinds of experiments, helping to understand materials and suggest new materials with the kind of properties desired.










James Darby and Angela Harper published in

24 October 2024

In this paper we used ab initio random structure searching (AIRSS) to carry out a systematic search for crystalline Na-Ge materials at both 0 and 10 GPa. The high-throughput structural relaxations were accelerated using a machine-learned interatomic potential (MLIP) fit to density-functional theory (DFT) reference data, allowing 1.5 million structures...







Faraday Discussion on NMR Crystallography

06 September 2024

We welcomed 63 delegates to the University of Birmingham for a Faraday discussion on the latest techniques around NMR simulation. Lyndon Emsley was awarded the Spiers Memorial medal for his excellence in the field. Sharon Ashbrook delivered the concluding lecture to summarise the lively discussion over the three days....







Congratulations to Dr. Dorrell and Dr. Iliceto!

11 July 2024

We extend our sincerest congratulations to Dr. Jordan Dorrell and Dr. Andrea Iliceto, who have graduated and earned their PhDs from the University of Birmingham. We wish them well on their future endeavours.