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Designing Interfaces in Materials with Supercomputers

Designing materials atom-by-atom has long been a science fiction dream. Georg Schusteritsch and Chris Pickard of the University of Cambridge are bringing science fiction one step closer to reality using the UK National Supercomputing Facility, ARCHER to reveal the interfaces forming within and between materials. “We have developed a general first-principles approach to predict the crystal structure of interfaces in materials, a technique that represents a major step towards computationally developing materials with specially designed interfaces.”