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.

Congratulations to James Darby for passing his PhD viva!!

12 November 2020

The biggest congratulations to Dr. James “Big Jim” Darby for passing his PhD viva, everyone in the group is incredibly excited for him. During his PhD, James worked on refining his skills in coffee art using the TCM Coffee Machine, until it was shut down in March of 2020. After...

Matthew Evans published Matador in the Journal of Open Source Software

27 October 2020

The properties of materials depend heavily on their atomistic structure; knowledge of the possible stable atomic configurations that define a material is required to understand the performance of many technologically and ecologically relevant devices, such as those used for energy storage (A. F. Harper et al., 2020; Marbella et al.,...

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...