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SUMMARY:High pressure structure searching: calcium oxides under mantle con
 ditions - Joseph Nelson (TCM Group\, University of Cambridge)
DTSTART:20151125T114000Z
DTEND:20151125T120000Z
UID:TALK62660@talks.cam.ac.uk
CONTACT:Joseph Nelson
DESCRIPTION:Density-functional theory (DFT) has found extensive use in the
  study of crystal structures at extremes of pressure and temperature. In p
 articular\, it has been used widely in the geosciences to study the proper
 ties of minerals deep within planetary interiors\, often bridging the gap 
 between experiment and theory and allowing accurate predictions to be made
  in environments that are challenging to access experimentally.\n\nIn this
  talk\, I discuss the application of the _ab initio_ random structure sear
 ching (AIRSS) method to search for compounds of calcium and oxygen stabili
 sed by high pressure and temperature. We find in particular that calcium p
 eroxide\, CaO2\, is very stable at megabar pressures\, and consider the ro
 le of these stable calcium/oxygen compounds in mantle chemistry.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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