Physics researchers win INCITE award
Posted on 26/11/2014
Close up of a crack in amorphous silica. The coloured atoms are modelled at the quantum mechanical level of detail.
Marco Caccin, James Kermode and Professor Alessandro De Vita from the Theory & Simulation of Condensed Matter research group in the Department of Physics, won an INCITE award of the US Department of Energy's Office of Science for the second consecutive year. The award includes 125 million core hours of computer time and full technical support on the Mira 10-petaflop Blue Gene/Q machine at the Argonne Leadership Computing Facility – one of the fastest supercomputers in the world (fifth worldwide on the November 2014 top500 list). The Department of Physics group will be working on "SiO2 fracture: Chemomechanics with a Machine Learning Hybrid QM/MM Scheme" throughout 2015.
The rocks deep within the Earth’s crust and mantle contain the metals and minerals we rely on to sustain modern life and technology. Silicates such as quartz are the most abundant of these materials. According to the World Business Council for Sustainable Development, some five percent of total human energy consumption is currently spent breaking rock-materials to retrieve these much-needed metal ores. In the last five years, the group has been working on a project aimed at reducing the environmental impact of these processes, joining forces with the Rio Tinto Centre for Advanced Mineral Recovery, based at the Royal School of Mines, Imperial College.
The fracturing of silicates is not always welcome. Silicates are also used widely to manufacture useful devices, like biomedical implants and semiconductor chips. The brittleness of silicates makes these devices prone to stress-corrosion cracking which can lead to costly damage and, eventually, product failure. The team are developing novel multiscale simulation techniques to virtually “get inside” this fracturing process.
Determining how the cracks are caused will help researchers and engineers put the process to good use or stop it altogether, depending on what’s required. Read more about the project on the ALCF website. This investigation dovetails with the Physics Modelling group’s recent engagement in the EPSRC-funded HEmS Programme Grant on hydrogen embrittlement, and with the activities of the new CANES Center for Doctoral Training, where creating a culture of materials modelling based on the maths and tools of Information Technology plays a central role.
For further information, please contact Professor Alessando De Vita: email@example.com