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Materials Theory Group

Predicting interface structures

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. It is based on the ab initio random structure searching approach (AIRSS): It relies on generating random structures in the vicinity of the interface and followed by relaxation of the structures within the framework of density functional theory.

We have studied grain boundaries in two structurally and chemically very different materials, graphene and strontium titanate, and found new low energy structures for both systems. Both materials are important to the microelectronics industry, but more importantly each also represents a larger class of materials, and a better understanding of the crystal structure and properties of their grain boundaries has the potential to make significant long-term impact in this and other industry sectors.

G Schusteritsch, C J Pickard, "Predicting interface structures: From SrTiO3 to graphene", Physical Review B90(3), Article No. 035424 (2014) DOI: 10.1103/PhysRevB.90.035424

Latest news

New carbonates uncovered

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A study by Joseph Nelson and Chris Pickard of the Department of Materials Science and Metallurgy, University of Cambridge and the AIMR, Tohoku University, uses structure prediction to exhaustively explore the Ti-C-O and Al-C-O ternary systems.

Postdoc in High Temperature Conventional Superconductivity

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Applications are invited for a postdoctoral research position with Professor Chris Pickard at the University of Cambridge. Recent advances in computational methods have raised the prospect of the in silico design of high...

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AIRSS for battery cathode materials

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A team of researchers at Cambridge and University College London have developed a computational framework for battery cathode exploration based on ab initio random structure searching.

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Physics World Breakthrough of the Year finalists for 2020

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A paper coauthored by Chris Pickard and Bartomeu Monserrat has been selected as a Top 10 finalist in Physics World's breakthroughs of the year for 2020.