The A. J. Morris Group

Computational Modelling for Energy Materials


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.

Angela Harper published an article in Chemistry of Materials

27 April 2020

Using first principles structure searching with density-functional theory (DFT) we identify a novel Fm-3m phase of Cu2P and two low-lying metastable structures, an I-43d–Cu3P phase, and a Cm–Cu3P11 phase. The computed pair distribution function of the novel Cm–Cu3P11 phase shows its structural similarity to the experimentally identified Cm–Cu2P7 phase. The...

James Darby published a new structure prediction method WAM in Chemistry of Materials

27 April 2020

Metal-organic frameworks (MOFs) have emerged as highly versatile materials with applications in gas storage and separation, solar light energy harvesting and photocatalysis. The design of new MOFs, however, has been hampered by the lack of computational methods for ab initio MOF structure prediction, which could be used to inspire and...