Theoretical Predictions of Superconducting and Superhard Materials

Add to your list(s) Download to your calendar using vCal

• Professor Eva Zurek, University at Buffalo
• Wednesday 14 October 2020, 15:00-16:00
• Zoom Meeting ID: 994 9249 3911 Passcode: 603941 .

If you have a question about this talk, please contact Lisa Masters.

The pressure variable opens the door towards the synthesis of materials with unique properties, e.g. superconductivity, hydrogen storage media, high-energy density and superhard materials. Under pressure elements that would not normally combine may form stable compounds or they may adopt novel stoichiometries. As a result, we cannot use our chemical intuition developed at 1 atm to predict phases that become stable when compressed. To facilitate the prediction of the crystal structures of novel materials, 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 compositions that become stable at pressures attainable in diamond anvil cells. The electronic structure and bonding of the predicted phases is analyzed by detailed first-principles calculations, as is their propensity for superconductivity. We also discuss the recent extension of XtalOpt towards the prediction of superhard materials, and the computational discovery of 43 hitherto unknown superhard carbon phases that are metastable at ambient conditions.

This talk is part of the Theory - Chemistry Research Interest Group series.

This talk is included in these lists:

• All Talks (aka the CURE list)
• Department of Chemistry
• Featured lists
• Lennard-Jones Centre external
• School of Physical Sciences
• Zoom Meeting ID: 994 9249 3911 Passcode: 603941

Note that ex-directory lists are not shown.