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SUMMARY:Theoretical Predictions of Superconducting and Superhard Materials
  - Professor Eva Zurek\, University at Buffalo
DTSTART:20201014T140000Z
DTEND:20201014T150000Z
UID:TALK150127@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:The pressure variable opens the door towards the synthesis of 
 materials with unique properties\, e.g. superconductivity\, hydrogen stora
 ge media\, high-energy density and superhard materials. Under pressure ele
 ments that would not normally combine may form stable compounds or they ma
 y adopt novel stoichiometries. As a result\, we cannot use our chemical in
 tuition developed at 1 atm to predict phases that become stable when compr
 essed. To facilitate the prediction of the crystal structures of novel mat
 erials\, without any experimental information\, we have developed XtalOpt\
 , an evolutionary algorithm for crystal structure prediction. XtalOpt has 
 been applied to predict the structures of hydrides with unique composition
 s that become stable at pressures attainable in diamond anvil cells. The e
 lectronic structure and bonding of the predicted phases is analyzed by det
 ailed first-principles calculations\, as is their propensity for supercond
 uctivity. We also discuss the recent extension of XtalOpt towards the pred
 iction of superhard materials\, and the computational discovery of 43 hith
 erto unknown superhard carbon phases that are metastable at ambient condit
 ions.
LOCATION:Zoom Meeting ID: 994 9249 3911 Passcode: 603941  
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