Using HPC to help find conditions for making sustainable materials

Posted in: Advancing Research Computing, High Performance Computing (HPC), Research

Adam Jackson won best talk at this year's High Performance Computing (HPC) symposium with his presentation: Earth-abundant photovoltaics "from the beginning". Adam brought three areas together in his talk: computational chemistry, HPC and a ready recognition of the need to make academic research applicable as well as sustainable in the world.Adam Jackson receives prize at HPC symposium 2014

Adam's research focuses on earth-abundant and non-toxic elements: Copper, Zinc, Tin and Sulphur. The desire is to identify sources of terawatt scale renewable energy which does not rely on more expensive, rare elements and complex, extreme processing conditions.

Abundant...maybe. Easy...not yet.

Cu 2ZnSnS 4 (CZTS) is a promising candidate for using in thin film solar cells, however the downside is it is extremely hard to make. Finding the perfect spot that will result in CZTS, where the conditions (mainly temperature and pressure) are right, requires a lot of trial and error. It would be extremely time consuming to run all these trials in a lab. Instead, Adam uses computational chemistry and the power of HPC for his atomic-scale analysis to build a theoretical model to find the right conditions for CZTS (see Jackson, A.J. and Walsh, A., 2014. Ab initio thermodynamic model of Cu2ZnSnS4. Journal of Materials Chemistry A, 2 (21), pp. 7829-7836.)

HPC supports scientific research at the University of Bath

Adam's early research and familiarisation to HPC took place on the local Aquila HPC cluster here at the University of Bath and he is now using the ARCHER UK National Supercomputing Service. The University of Bath has invested £1.15 million in a new University of Bath facility which will be available to researchers in academic year 2014/2015. The new facility is called Balena and will offer a standard core count over 2,048 cores.

More information on sustainable chemistry and HPC at the University of Bath

Posted in: Advancing Research Computing, High Performance Computing (HPC), Research


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