BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Talks.cam//talks.cam.ac.uk//
X-WR-CALNAME:Talks.cam
BEGIN:VEVENT
SUMMARY:Materials Design using Ab Initio Random Structure Searching - Andr
 ew Morris (UCL\, UK)
DTSTART:20110302T112000Z
DTEND:20110302T120000Z
UID:TALK29276@talks.cam.ac.uk
CONTACT:Dubois Simon
DESCRIPTION:I present the ab initio random structure searching method (AIR
 SS)\, developed with co-workers at the University of Cambridge\, UK and Un
 iversity College London\, UK. AIRSS uses random numbers to suggest differe
 nt structural configurations of atoms within a material. The AIRSS method 
 has been incredibly successful at predicting the stable phases of material
 s at high pressures\, such as those in the so-called “gas giant” plane
 ts.\n I have been using AIRSS in more “every day” conditions to predic
 t the structures of materials relevant to technology[1\,2].  I will presen
 t the AIRSS method and show how it has been applied to these problems. \nT
 he storage of electricity in batteries is a major technological challenge.
  To fully understand how each new battery works we must understand the man
 y different structures formed within the battery as it charges and dischar
 ges. AIRSS is particularly good for this. I illustrate the approach\, via 
 the use of silicon\, which is a potential candidate to replace graphite in
  the next generation of lithium batteries.  We show how we can use AIRSS t
 o understand what happens as this material is charged and discharged. We c
 an predict not only the structural changes as silicon is lithiated\, but a
 lso the defects formed and the voltages of the structures on charging [3].
 \n\n[1] Andrew J. Morris\, Chris J. Pickard and R. J. Needs\, Phys. Rev. B
  78\, 184102 (2008).\n[2] Andrew J. Morris\, Chris J. Pickard and R. J. Ne
 eds\, Phys. Rev. B 80\, 144112 (2009).\n[3] Andrew J. Morris\, R. J. Needs
 \, C. P. Grey and C. J. Pickard\, in preparation.\n
LOCATION:TCM Seminar Room\, Cavendish Laboratory
END:VEVENT
END:VCALENDAR