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SUMMARY:Materials beyond the periodic table: a high-throughput structure p
 rediction study - Martin Uhrin (EPFL)
DTSTART:20150616T100000Z
DTEND:20150616T110000Z
UID:TALK59836@talks.cam.ac.uk
CONTACT:Dr. Mike Towler
DESCRIPTION:The properties of any material are\, on some level\, a functio
 n of its internal structure making an understanding of structure key to th
 e discovery\nprocess. We use the Lennard-Jones potential as a convenient p
 roxy to describe the features common to many bulk forming systems: Long ra
 nge attraction and\nshort range repulsion.  We see varying the potential p
 arameters of interaction strength and particle size as sweeping through a 
 simple\, continuous\, periodic table.  Given just these `knobs' and stoich
 iometry we ask: What are all the binary crystal structures that can form?\
 nStructure prediction is used to populate a schemaless database with over 
 20M structures\, many more than current databases populated from experimen
 t or electronic structure calculations. We discuss some challenges of perf
 orming local and global analysis over such a large dataset. Some fascinati
 ng finds are highlighted including structures reported for the first time.
   Furthermore our model allows us to break free from the constraints impos
 ed by the periodic table such as the range of atom sizes and binding energ
 ies and explore structures that lie beyond atomic crystals. We make a conn
 ection to self assembly and show that is may be possible to realize these 
 structures using artificial superatoms.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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