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EPSRC investment will power new understanding of materials

18 March 2013

An academic consortium is developing computer codes to provide new insights into existing and predicted materials using the supercomputer, HECToR.

Photo courtesy of the HECToR UK national supercomputing service
Photo courtesy of the HECToR UK national supercomputing service

Led by the University of York, the UK Car-Parrinello Consortium (UKCP) is made up of 19 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.

Applications range from generating new materials for jet engine blades, to improving our understanding of the materials at the Earth’s core, to developing new materials for energy generation.
The work has been supported by an award worth £11.5m from the Engineering and Physical Sciences Research Council (EPSRC).
The University of York’s Department of Physics has received a further £520,000 to fund a postdoctoral position to 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 650 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 Dr 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. It is used for purposes as diverse as looking at how defects in materials work, to developing new alloys for car batteries for electric cars, to modelling the semi-conductors that make up chips.
“As they are now becoming so straightforward to use, computer simulation programs are increasingly being used by research and development laboratories as part of their everyday toolkit for understanding and interpreting experiments.
“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.”

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