BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Talks.cam//talks.cam.ac.uk//
X-WR-CALNAME:Talks.cam
BEGIN:VEVENT
SUMMARY:Evolutionary crystal structure prediction as a tool in materials d
 esign - Gareth Griffiths (University of Cambridge)
DTSTART:20100226T153000Z
DTEND:20100226T160000Z
UID:TALK23089@talks.cam.ac.uk
CONTACT:Daniel Cole
DESCRIPTION:"Artem R Oganov et al\, J. Phys.: Condens. Matter 20\, 064210 
 (2008) ":http://www.iop.org/EJ/abstract/0953-8984/20/6/064210/\n\nAb initi
 o methods allow a more or less straightforward prediction of numerous phys
 ical properties of solids\, but require the knowledge of their crystal str
 ucture. The evolutionary algorithm USPEX\, developed by us in 2004-2006\, 
 enables reliable prediction of the stable crystal structure without relyin
 g on any experimental data. Numerous tests (mostly for systems with up to 
 28 atoms in the unit cell\, and a few tests with up to 128 atoms/cell) sho
 wed a success rate of nearly 100%. USPEX has resulted in a number of predi
 ctions of hitherto unknown stable structures. We give a short overview of 
 the method\, introducing some new developments and results\, and discuss a
  few alternative approaches. The method is\nillustrated by a test on an 80
  atom supercell of MgSiO3 and by the search for new materials with composi
 tions Al13K and Al12C.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
END:VEVENT
END:VCALENDAR