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

25 June 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...

Can Koçer published an article in the Journal of the American Chemical Society

12 June 2020

Complex crystal structures with subtle atomic-scale details are now routinely solved using complementary tools such as X-ray and/or neutron scattering combined with electron diffraction and imaging. Identifying unambiguous atomic models for oxyfluorides, needed for materials design and structure–property control, is often still a considerable challenge despite their advantageous optical responses...