New Major EPSRC Grant Award

Posted on 21 March 2017

A new £5.1m award will allow a consortium of top UK academics to develop computer codes and apply them to provide new insights into existing and predicted materials.

Schematic of the cubic (solid lines) and rhombohedral (dashed lines) Fe2VAl unit cell. This material is being investigated by researchers in the Department of Physics at the University of York as a potential thermoelectric material - one that can convert waste heat into useful electrical energy.

Led by Prof Matt Probert of the Department of Physics at the University of York, the UKCP Consortium is made up of 21 partner institutions, and uses computer simulation and the power of quantum physics to calculate the properties of materials at the level of atoms and electrons. Since its creation in 1991, the UKCP has been one of the premier groups in the world for the development of new codes and methodologies for modelling materials, and is very prolific - publishing over 100 papers in top journals last year alone.

Many technological advances in modern day life are dependent upon the development of new materials, or better control and understanding of existing materials. Understanding the detailed properties of materials has therefore never been more important. The development of high quality computer simulation techniques has played an increasingly significant role in this endeavour over recent years and UKCP has been at the fore-front of this research.

As part of this proposal, the researchers will develop new algorithms and also make theoretical improvements that will increase our simulation abilities, and then apply these ideas in many areas of future technology, such as semiconductor nanostructures, protein-drug optimization, ultra-high temperature ceramics, nanoscale devices, hybrid perovskites and solar cells and inorganic nanotubes and metal-air battery anodes. There are also applications in fundamental research, designed to push our understanding of the basic properties of matter, such as interfacial water, nanocrystal growth, structure of grain boundaries, pigment-protein complexes, radiation damage in DNA and high-pressure hydrogen phases.

The £5.1m award over 4 years from the Engineering and Physical Sciences Research Council (EPSRC) will fund the use of the national supercomputer (ARCHER) and provide staff time, including a dedicated Research Software Engineer (RSE) to be based in the University of York’s Department of Physics.  The RSE will concentrate on development of the CASTEP code – the UKCP’s flagship code. The world-leading CASTEP code is continually evolving and can simulate the properties of any material using any element from the periodic table from hydrogen to uranium. Globally, it is used by over 850 research groups, as well as more than 100 major companies, including Toyota and Sony. It is used widely in the UK, Japan, the United States and China.

Principal Investigator Prof Matt Probert, from the University of York’s Department of Physics, said: “Computer simulation is an important element of research and development and the quality control process, and is used by both academia and industry. As the programs become more straight-forward to use, computer simulation is increasingly being used by research and development laboratories as part of their everyday toolkit for understanding and interpreting experiments. It is used for purposes as diverse as looking at how defects in materials work, to developing new materials for energy conversion, and to modelling the semi-conductors that make up chips". Matt continued, “the new award is a very welcome platform for our research for the next four years, allowing us to make significant contributions to science over a broad front.”