Materials beyond the periodic table: a high-throughput structure prediction study

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• Martin Uhrin (EPFL)
• Tuesday 16 June 2015, 11:00-12:00
• TCM Seminar Room, Cavendish Laboratory.

If you have a question about this talk, please contact Dr. Mike Towler.

The properties of any material are, on some level, a function of its internal structure making an understanding of structure key to the discovery process. We use the Lennard-Jones potential as a convenient proxy to describe the features common to many bulk forming systems: Long range attraction and short range repulsion. We see varying the potential parameters of interaction strength and particle size as sweeping through a simple, continuous, periodic table. Given just these `knobs’ and stoichiometry we ask: What are all the binary crystal structures that can form? Structure prediction is used to populate a schemaless database with over 20M structures, many more than current databases populated from experiment or electronic structure calculations. We discuss some challenges of performing local and global analysis over such a large dataset. Some fascinating finds are highlighted including structures reported for the first time. Furthermore our model allows us to break free from the constraints imposed by the periodic table such as the range of atom sizes and binding energies and explore structures that lie beyond atomic crystals. We make a connection to self assembly and show that is may be possible to realize these structures using artificial superatoms.

This talk is part of the Electronic Structure Discussion Group series.

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