Patently smart tools

The first principles materials modelling program – known as CASTEP – has been developed by CEEM’s researchers working in collaboration with their colleagues at the Universities of Oxford and Cambridge, Durham University, and the Royal Holloway, University of London.

The program is a sought-after tool used by many of the world’s industrial leaders, from semiconductors and mobile telephony to vehicle manufacturers and cutting edge aerospace. Indeed, the roll call of those using CASTEP reads like a Who’s Who of advanced manufacturing and includes Boeing, Sony, Toyota, Samsung, Johnson Matthey, GM and Dupont.

“Our tools provide deep insights into the atomic nature of materials. This enables us to better predict their properties and behaviour in a way that has real benefit to potential partners who are looking to develop novel, energy efficient materials. It is a technology that gives industrial R&D teams a potential edge over the competition,” says CEEM’s Professor Matt Probert.

While many of the more than 800 companies using the software do so using their own facilities, others have found the best way to make the most of this technology is to work directly with its designers. Which is exactly what the Japanese optical and imaging company, Canon, did when they wanted to explore the potential applications of graphene.

“Canon funded a post graduate researcher to work with us over two years, which resulted in him getting an MPhil and CEEM building a much closer relationship with Canon, who now know the capabilities not only of our programs but also of our people,” Professor Probert added.

Such relationships are mutually beneficial and allow our industrial partners to tap into the research skills and facilities at CEEM, while enabling our teams to gain significant insights into needs of cutting edge, global technology companies who want to make a step change towards more energy efficient devices and materials.

“What makes CEEM different is the way we use first principle modelling – which allows us to simulate a wide range of material proprieties including energetics, atomic structure, vibrational, and electronic response properties – and then combine it with bespoke, experimental techniques to fabricate, test and provide proof of concept,” Professor Probert added.

With more than 90 patents filed worldwide that cite CASTEP in their applications, the CEEM methodology is attracting increasing attention from industrial research partners. While much of our work is with often rare and exotic materials that we manipulate at the nanoscale to improve its energy conversion properties, our recent work on three readily available, cheap and easy to combine elements, has the potential to be a game changer.